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

• ChemBase编号: 633814
• 分子式: C26H28ClN5O2
• 平均质量: 477.98582
• 单一同位素质量: 477.19315284
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C26H28ClN5O2/c1-19-8-12-32(29-19)13-9-25(33)31(18-23-5-4-14-34-23)17-21-15-20-6-7-22(27)16-24(20)28-26(21)30-10-2-3-11-30/h4-8,12,14-16H,2-3,9-11,13,17-18H2,1H3
• InChIKey: GFRMBHYTBQAWHF-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-(furan-2-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-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): 4.21293
• LogD (pH = 7.4): 4.266348
• Log P: 4.2670727
• 摩尔折射率: 144.5778 cm^3
• 极化性: 51.608593 Å^3
• 极化表面积: 67.4 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: 4.97
• LOG S: -6.79
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8