2-[3-methyl-4-(6-methyl-4-oxo-4H-chromen-3-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

• ChemBase编号: 715236
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: c12c(C(c3c(=O)c4c(oc3)ccc(c4)C)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2coc3c(c2=O)cc(cc3)C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C19H17N3O5/c1-9-3-4-14-12(5-9)18(26)13(8-27-14)11-6-15(23)20-19-17(11)10(2)21-22(19)7-16(24)25/h3-5,8,11H,6-7H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: IRNCHLJILIVNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-(6-methyl-4-oxo-4H-chromen-3-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC传统名: [3-methyl-4-(6-methyl-4-oxochromen-3-yl)-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: [3-methyl-4-(6-methyl-4-oxo-4H-chromen-3-yl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2690942
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.176776
• LogD (pH = 7.4): -2.299424
• Log P: 0.78946644
• 摩尔折射率: 107.2495 cm^3
• 极化性: 35.81883 Å^3
• 极化表面积: 110.52 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: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.72
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 3