4-{1-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzoic acid

• ChemBase编号: 425857
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: c12c(NC(=O)CC1c1ccc(C(=O)O)cc1)n(nc2)C
• Canonical SMILES: O=C1CC(c2ccc(cc2)C(=O)O)c2c(N1)n(C)nc2
• InChI: InChI=1S/C14H13N3O3/c1-17-13-11(7-15-17)10(6-12(18)16-13)8-2-4-9(5-3-8)14(19)20/h2-5,7,10H,6H2,1H3,(H,16,18)(H,19,20)
• InChIKey: FREKEPHAMGUJOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0680747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3335537
• LogD (pH = 7.4): -2.0074713
• Log P: 1.112176
• 摩尔折射率: 84.2424 cm^3
• 极化性: 26.85661 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.6
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2