6-oxo-4-(2-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase ID: 860481
• Molecular Formular: C19H15N3O3
• Molecular Mass: 333.3407
• Monoisotopic Mass: 333.11134136
• SMILES: c12c(NC(=O)CC2c2c(c3ccccc3)cccc2)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(c2ccccc2c2ccccc2)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C19H15N3O3/c23-15-10-14(16-17(19(24)25)21-22-18(16)20-15)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,24,25)(H2,20,21,22,23)
• InChIKey: JAFDSVODYLEYOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-4-(2-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-4-(2-phenylphenyl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• Synonyms: 4-biphenyl-2-yl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1258607
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6743111
• LogD (pH = 7.4): -0.4357673
• Log P: 3.0215755
• Molar Refractivity: 93.7906 cm^3
• Polarizability: 35.99868 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.33
• LOG S: -4.09
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3