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

• ChemBase编号: 793585
• 分子式: C28H29ClN4O2
• 平均质量: 489.00846
• 单一同位素质量: 488.19790387
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)c1ccc(cc1)Cl)C1CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)C1CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H29ClN4O2/c1-18-14-19(2)33(31-18)13-12-27(34)32(24-9-10-24)17-22-15-21-6-11-25(35-3)16-26(21)30-28(22)20-4-7-23(29)8-5-20/h4-8,11,14-16,24H,9-10,12-13,17H2,1-3H3
• InChIKey: DMYVFPVBGVVDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-{[2-(4-chlorophenyl)-7-methoxy-3-quinolinyl]methyl}-N-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9003944
• LogD (pH = 7.4): 4.914404
• Log P: 4.914584
• 摩尔折射率: 148.8795 cm^3
• 极化性: 55.580967 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.14
• LOG S: -6.86
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7