N-ethyl-5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-propylquinoline-4-carboxamide

• ChemBase编号: 560277
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(CC)CCC)c2c(nc(c3cn(nc3)C)c1)cc(cc2C)C
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1c(C)cc(c2)C)c1cnn(c1)C)CC
• InChI: InChI=1S/C21H26N4O/c1-6-8-25(7-2)21(26)17-11-18(16-12-22-24(5)13-16)23-19-10-14(3)9-15(4)20(17)19/h9-13H,6-8H2,1-5H3
• InChIKey: UNYVLCBPOMSYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-propylquinoline-4-carboxamide
• IUPAC传统名: N-ethyl-5,7-dimethyl-2-(1-methylpyrazol-4-yl)-N-propylquinoline-4-carboxamide
• 别名: N-ethyl-5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-propylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.152517
• LogD (pH = 7.4): 4.152806
• Log P: 4.1528096
• 摩尔折射率: 116.6223 cm^3
• 极化性: 42.09967 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5