4-{6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 447345
• 分子式: C16H13N5O3
• 平均质量: 323.30612
• 单一同位素质量: 323.1018393
• SMILES: c12c(C(c3c(n[nH]c3)C(=O)O)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(c2c[nH]nc2C(=O)O)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C16H13N5O3/c22-13-6-10(11-7-17-20-14(11)16(23)24)12-8-18-21(15(12)19-13)9-4-2-1-3-5-9/h1-5,7-8,10H,6H2,(H,17,20)(H,19,22)(H,23,24)
• InChIKey: YORNKXNISBJBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{6-oxo-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-(6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1524405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86740047
• LogD (pH = 7.4): -1.9942472
• Log P: 1.3625829
• 摩尔折射率: 87.0161 cm^3
• 极化性: 32.180782 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: 0.38
• LOG S: -1.88
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3