1-methyl-3-(2-methylpropyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 524225
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC1CC(=O)Nc2c1cccc2)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)8-12-9-16(22(3)21-12)18(24)20-15-10-17(23)19-14-7-5-4-6-13(14)15/h4-7,9,11,15H,8,10H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: QJNKTDMKWITSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.554782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9191226
• LogD (pH = 7.4): 1.919208
• Log P: 1.9192095
• 摩尔折射率: 104.4681 cm^3
• 极化性: 34.616714 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.56
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4