N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 825884
• 分子式: C28H33N5O4
• 平均质量: 503.59272
• 单一同位素质量: 503.25325456
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cc(nn1C)C)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C28H33N5O4/c1-18-14-23(32(4)30-18)28(34)33(16-19-8-10-21(35-5)11-9-19)17-20-15-22-24(36-6)12-13-25(37-7)26(22)29-27(20)31(2)3/h8-15H,16-17H2,1-7H3
• InChIKey: WPQQDURYDBWOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-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): 3.5587518
• LogD (pH = 7.4): 3.5861964
• Log P: 3.586558
• 摩尔折射率: 155.5804 cm^3
• 极化性: 55.351597 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.45
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 5