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

• ChemBase编号: 721007
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(NC(=O)CC2c2c(c3c(ccc(c3)C)C)n[nH]c2)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(c2c[nH]nc2c2cc(C)ccc2C)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C18H17N5O3/c1-8-3-4-9(2)10(5-8)15-12(7-19-21-15)11-6-13(24)20-17-14(11)16(18(25)26)22-23-17/h3-5,7,11H,6H2,1-2H3,(H,19,21)(H,25,26)(H2,20,22,23,24)
• InChIKey: MIUGAABLISTNQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-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: 3.1545465
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.39106026
• LogD (pH = 7.4): -0.7188918
• Log P: 2.4571927
• 摩尔折射率: 97.1884 cm^3
• 极化性: 36.357834 Å^3
• 极化表面积: 123.76 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: 4
• Log P: 2.11
• LOG S: -3.57
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 3