3-bromo-2-(2-methylpropyl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one|9-bromo-8-isobutylpyrazolo[1,5-d][1,2,4]triazinone|3-bromo-2-(2-methylpropyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

General Information

Structure

Molecular Formula

C₉H₁₁BrN₄O

Molecular Mass

271.11384

Exact Mass

270.01162299

Charge

InChI

InChI=1S/C9H11BrN4O/c1-5(2)3-6-7(10)8-9(15)12-11-4-14(8)13-6/h4-5H,3H2,1-2H3,(H,12,15)

InChIKey

RLQMTPOOENNZIE-UHFFFAOYSA-N

Canonic Smiles

CC(Cc1nn2c(c1Br)c(=O)[nH]nc2)C

Isomeric Smiles

c12n(nc(c1Br)CC(C)C)cn[nH]c2=O

Calculated Properties

JChem

Acid pKa

9.735899

H Acceptors

H Donor

LogD (pH = 5.5)

1.1624395

LogD (pH = 7.4)

1.160691

Log P

1.1624619

Molar Refractivity

70.5439

Polarizability

22.11306

Polar Surface Area

59.28

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-bromo-2-(2-methylpropyl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Synonyms

9-bromo-8-isobutylpyrazolo[1,5-d][1,2,4]triazinone

IUPAC Traditional name

3-bromo-2-(2-methylpropyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Names and Identifiers

Registration numbers

PubChem CID

60175338

PubChem SID

162215593

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

Molecule

ID:121240