6-oxo-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 350553
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c12c(NC(=O)CC2c2cc(Cn3nccc3)ccc2)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(c2cccc(c2)Cn2cccn2)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C17H15N5O3/c23-13-8-12(14-15(17(24)25)20-21-16(14)19-13)11-4-1-3-10(7-11)9-22-6-2-5-18-22/h1-7,12H,8-9H2,(H,24,25)(H2,19,20,21,23)
• InChIKey: QNHHWBGAUOGVQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.287148 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1541173
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.820642
• LogD (pH = 7.4): -1.9306513
• Log P: 1.246112
• 摩尔折射率: 102.1704 cm^3

Provided by Chembridge

• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 1.63
• LOG S: -2.89