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

• ChemBase编号: 528182
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c(=O)c1)cccc3)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cc(=O)c2c([nH]1)cccc2)C(=O)O)C
• InChI: InChI=1S/C21H22N4O4/c1-12(2)10-25-17-7-8-24(11-14(17)19(23-25)21(28)29)20(27)16-9-18(26)13-5-3-4-6-15(13)22-16/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,22,26)(H,28,29)
• InChIKey: NINAKQGSYXFFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-methylpropyl)-5-(4-oxo-1H-quinoline-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-isobutyl-5-[(4-oxo-1,4-dihydroquinolin-2-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: 3.132243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0472782
• LogD (pH = 7.4): -1.1191903
• Log P: 2.3892238
• 摩尔折射率: 121.3815 cm^3
• 极化性: 39.989872 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: 2.38
• LOG S: -4.11
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4