methyl 2-hydroxy-5-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzoate

• ChemBase编号: 575157
• 分子式: C14H13N3O4
• 平均质量: 287.27072
• 单一同位素质量: 287.09060591
• SMILES: c12c(NC(=O)CC1c1cc(C(=O)OC)c(cc1)O)n[nH]c2
• Canonical SMILES: COC(=O)c1cc(ccc1O)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C14H13N3O4/c1-21-14(20)9-4-7(2-3-11(9)18)8-5-12(19)16-13-10(8)6-15-17-13/h2-4,6,8,18H,5H2,1H3,(H2,15,16,17,19)
• InChIKey: FHASZVYKAMYUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzoate
• IUPAC传统名: methyl 2-hydroxy-5-{6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}benzoate
• 别名: methyl 2-hydroxy-5-(6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)benzoate

理论计算性质

JChem

• Acid pKa: 9.678082
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1859531
• LogD (pH = 7.4): 2.1837306
• Log P: 2.185995
• 摩尔折射率: 76.8366 cm^3
• 极化性: 27.828156 Å^3
• 极化表面积: 104.31 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: 1.93
• LOG S: -2.36
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3