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

• ChemBase编号: 422602
• 分子式: C19H16ClN3O4
• 平均质量: 385.80104
• 单一同位素质量: 385.08293369
• SMILES: c12c(C(c3oc(c4c(Cl)cccc4)cc3)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2ccc(o2)c2ccccc2Cl)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C19H16ClN3O4/c1-10-18-12(8-16(24)21-19(18)23(22-10)9-17(25)26)15-7-6-14(27-15)11-4-2-3-5-13(11)20/h2-7,12H,8-9H2,1H3,(H,21,24)(H,25,26)
• InChIKey: VCDGKZYBIILGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(2-chlorophenyl)furan-2-yl]-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC传统名: {4-[5-(2-chlorophenyl)furan-2-yl]-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• 别名: {4-[5-(2-chlorophenyl)-2-furyl]-3-methyl-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: 4.0246515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7111964
• LogD (pH = 7.4): -0.93927425
• Log P: 2.0700946
• 摩尔折射率: 109.9487 cm^3
• 极化性: 38.417847 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.24
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4