1-(2-methylpropyl)-5-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 663263
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c(=O)cc1)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccc(=O)[nH]c1)C(=O)O)C
• InChI: InChI=1S/C17H20N4O4/c1-10(2)8-21-13-5-6-20(9-12(13)15(19-21)17(24)25)16(23)11-3-4-14(22)18-7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,22)(H,24,25)
• InChIKey: CAVLWBPSRQWYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-methylpropyl)-5-(6-oxo-1H-pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-isobutyl-5-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.077667
• LogD (pH = 7.4): -3.1933823
• Log P: 0.26358303
• 摩尔折射率: 103.102 cm^3
• 极化性: 33.900936 Å^3
• 极化表面积: 104.53 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: -0.74
• LOG S: -2.39
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4