2-amino-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-4-one|2-amino-7-phenyl-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one|2-Amino-7-phenyl[1,3]thiazolo[4,5-d]pyridazin-4(5H)-one

General Information

Structure

Molecular Formula

C₁₁H₈N₄OS

Molecular Mass

244.27242

Exact Mass

244.0418819

Charge

InChI

InChI=1S/C11H8N4OS/c12-11-13-8-9(17-11)7(14-15-10(8)16)6-4-2-1-3-5-6/h1-5H,(H2,12,13)(H,15,16)

InChIKey

CKCOPPBCDQMNSE-UHFFFAOYSA-N

Canonic Smiles

Nc1sc2c(n1)c(=O)[nH]nc2c1ccccc1

Isomeric Smiles

c12c(c(n[nH]c2=O)c2ccccc2)sc(n1)N

Calculated Properties

JChem

Acid pKa

10.43272

H Acceptors

H Donor

LogD (pH = 5.5)

1.7691416

LogD (pH = 7.4)

1.7687895

Log P

1.7691462

Molar Refractivity

64.9632

Polarizability

23.558691

Polar Surface Area

80.37

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

2-amino-7-phenyl-5H-[1,3]thiazolo[4,5-d]pyridazin-4-one

IUPAC name

2-amino-7-phenyl-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one

Synonyms

2-Amino-7-phenyl[1,3]thiazolo[4,5-d]pyridazin-4(5H)-one

Names and Identifiers

Registration numbers

MDL Number

MFCD09743091

PubChem CID

42281614

PubChem SID

162101290

Registration numbers

Properties

Physical Property

Partition Coefficient

1.781

Product Information

Purity

95+%

Properties

Related Proteins

No Data Available

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Molecular Spectra

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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:115159