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

• ChemBase编号: 395716
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)NC2CC(=O)Nc3c2cccc3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-3-8-21-11(2)13(10-18-21)17(23)20-15-9-16(22)19-14-7-5-4-6-12(14)15/h4-7,10,15H,3,8-9H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: GHAHOUMDTSUHSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.568859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5145619
• LogD (pH = 7.4): 1.5146054
• Log P: 1.5146062
• 摩尔折射率: 100.6449 cm^3
• 极化性: 32.780067 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: 1.46
• LOG S: -2.73
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4