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

• ChemBase编号: 860481
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 6-oxo-4-(2-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 6-oxo-4-(2-phenylphenyl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-biphenyl-2-yl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1258607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6743111
• LogD (pH = 7.4): -0.4357673
• Log P: 3.0215755
• 摩尔折射率: 93.7906 cm^3
• 极化性: 35.99868 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.09
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3