N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 514138
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 437.19823822
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N1CCCC1)CN(C(=O)CCn1nc(cc1)C)C1CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)C1CC1)N1CCCC1
• InChI: InChI=1S/C24H28ClN5O/c1-17-8-12-29(27-17)13-9-23(31)30(21-6-7-21)16-19-14-18-4-5-20(25)15-22(18)26-24(19)28-10-2-3-11-28/h4-5,8,12,14-15,21H,2-3,6-7,9-11,13,16H2,1H3
• InChIKey: WJHWFIGXBILZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-cyclopropyl-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-cyclopropyl-3-(3-methyl-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): 3.8937728
• LogD (pH = 7.4): 3.9471924
• Log P: 3.9479175
• 摩尔折射率: 134.7855 cm^3
• 极化性: 48.106186 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -6.58
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7