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

• ChemBase编号: 831201
• 分子式: C16H13N5O3
• 平均质量: 323.30612
• 单一同位素质量: 323.1018393
• SMILES: c12c(NC(=O)CC2c2n(ncc2)c2ccccc2)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(c2ccnn2c2ccccc2)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C16H13N5O3/c22-12-8-10(13-14(16(23)24)19-20-15(13)18-12)11-6-7-17-21(11)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,23,24)(H2,18,19,20,22)
• InChIKey: SHZOIQNSDMMUPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1349247
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0461154
• LogD (pH = 7.4): -2.1552858
• Log P: 1.1502595
• 摩尔折射率: 86.9706 cm^3
• 极化性: 32.18205 Å^3
• 极化表面积: 112.9 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: 5
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.9
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3