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

• ChemBase编号: 552253
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c12c(C(c3c(nc([nH]3)CC)C)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1c(C)nn2CC(=O)O)C
• InChI: InChI=1S/C15H19N5O3/c1-4-10-16-8(3)14(17-10)9-5-11(21)18-15-13(9)7(2)19-20(15)6-12(22)23/h9H,4-6H2,1-3H3,(H,16,17)(H,18,21)(H,22,23)
• InChIKey: BDFZZESEFWPZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethyl-4-methyl-1H-imidazol-5-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-5-methyl-3H-imidazol-4-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: [4-(2-ethyl-4-methyl-1H-imidazol-5-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: 3.500671
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0321848
• LogD (pH = 7.4): -2.5686045
• Log P: -2.0188005
• 摩尔折射率: 94.2307 cm^3
• 极化性: 30.964981 Å^3
• 极化表面积: 112.9 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: 3
• Log P: -0.14
• LOG S: -2.71
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4