N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 490057
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1C)C)C1CC1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)CCn1nc(cc1C)C)C1CC1)cccc2C)OC
• InChI: InChI=1S/C30H34N4O3/c1-19-7-6-8-22-16-23(30(31-29(19)22)26-17-25(36-4)11-12-27(26)37-5)18-33(24-9-10-24)28(35)13-14-34-21(3)15-20(2)32-34/h6-8,11-12,15-17,24H,9-10,13-14,18H2,1-5H3
• InChIKey: KKWBLEQOMHQTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6625085
• LogD (pH = 7.4): 4.666242
• Log P: 4.66629
• 摩尔折射率: 155.5791 cm^3
• 极化性: 58.02369 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -6.49
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7