N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 685572
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)ccc(c2)C)c1cc(c(cc1)OC)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1OC)c1nc2cc(C)ccc2cc1CN(C(=O)CCn1nc(cc1C)C)C1CC1
• InChI: InChI=1S/C30H34N4O3/c1-19-6-7-22-16-24(30(31-26(22)14-19)23-8-11-27(36-4)28(17-23)37-5)18-33(25-9-10-25)29(35)12-13-34-21(3)15-20(2)32-34/h6-8,11,14-17,25H,9-10,12-13,18H2,1-5H3
• InChIKey: GCVVHLPIMXWQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-7-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): 4.650968
• LogD (pH = 7.4): 4.6660943
• Log P: 4.66629
• 摩尔折射率: 155.5791 cm^3
• 极化性: 58.017696 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: 4.35
• LOG S: -6.31
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7