N1-methyl-N1-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-2-chloroacetamide|2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)acetamide|2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahyd...

General Information

Structure

Molecular Formula

C₁₁H₁₆ClN₃O

Molecular Mass

241.71724

Exact Mass

241.09818983

Charge

InChI

InChI=1S/C11H16ClN3O/c1-14(10(16)7-12)11-8-5-3-4-6-9(8)13-15(11)2/h3-7H2,1-2H3

InChIKey

GRSCHHGBJFRUGE-UHFFFAOYSA-N

Canonic Smiles

ClCC(=O)N(c1n(C)nc2c1CCCC2)C

Isomeric Smiles

n1(c(c2c(n1)CCCC2)N(C(=O)CCl)C)C

Calculated Properties

JChem

Acid pKa

16.668613

H Acceptors

H Donor

LogD (pH = 5.5)

1.4553127

LogD (pH = 7.4)

1.4556826

Log P

1.4556873

Molar Refractivity

74.0052

Polarizability

23.975515

Polar Surface Area

38.13

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

N1-methyl-N1-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-2-chloroacetamide

IUPAC name

2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)acetamide

IUPAC Traditional name

2-chloro-N-methyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)acetamide

Names and Identifiers

Registration numbers

PubChem CID

2774960

PubChem SID

162044078

MDL Number

MFCD00816889

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:79315