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

• ChemBase编号: 681924
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c12c(C(c3c(oc4c3cccc4)CC)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: CCc1oc2c(c1C1CC(=O)Nc3c1c(C)nn3CC(=O)O)cccc2
• InChI: InChI=1S/C19H19N3O4/c1-3-13-18(11-6-4-5-7-14(11)26-13)12-8-15(23)20-19-17(12)10(2)21-22(19)9-16(24)25/h4-7,12H,3,8-9H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: BJOMVHNILGDIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethyl-1-benzofuran-3-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• IUPAC传统名: [4-(2-ethyl-1-benzofuran-3-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: [4-(2-ethyl-1-benzofuran-3-yl)-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: 4.0341372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44955912
• LogD (pH = 7.4): -1.2051861
• Log P: 1.7978351
• 摩尔折射率: 106.1771 cm^3
• 极化性: 36.672993 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: 2.79
• LOG S: -4.16
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 4