N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 526649
• 分子式: C29H34FN5O4
• 平均质量: 535.6097632
• 单一同位素质量: 535.25948281
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1cc(nn1C)C)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C29H34FN5O4/c1-18-14-24(34(4)32-18)29(36)35(13-12-19-8-10-21(30)11-9-19)17-20-15-22-23(31-28(20)33(2)3)16-25(37-5)27(39-7)26(22)38-6/h8-11,14-16H,12-13,17H2,1-7H3
• InChIKey: QTXUHVKZJGIVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7800357
• LogD (pH = 7.4): 3.9151263
• Log P: 4.0179214
• 摩尔折射率: 160.5518 cm^3
• 极化性: 56.855186 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.02
• LOG S: -6.17
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 6