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

• ChemBase编号: 654050
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c12c(c(nn1CC(=O)O)C)C(/C(=C/c1occc1)/C)CC(=O)N2
• Canonical SMILES: O=C1CC(/C(=C/c2ccco2)/C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C16H17N3O4/c1-9(6-11-4-3-5-23-11)12-7-13(20)17-16-15(12)10(2)18-19(16)8-14(21)22/h3-6,12H,7-8H2,1-2H3,(H,17,20)(H,21,22)/b9-6+
• InChIKey: AFNNSGVTFXKTMX-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1E)-1-(furan-2-yl)prop-1-en-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-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• 别名: {4-[(E)-2-(2-furyl)-1-methylvinyl]-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: 3.9911501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56316096
• LogD (pH = 7.4): -2.199515
• Log P: 0.8234934
• 摩尔折射率: 94.6538 cm^3
• 极化性: 30.982819 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: 1.2
• LOG S: -2.52
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4