N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 373526
• 分子式: C27H30ClN5O2
• 平均质量: 492.0124
• 单一同位素质量: 491.20880291
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C27H30ClN5O2/c1-19-14-20(2)33(30-19)12-9-26(34)32(18-24-6-5-13-35-24)17-22-15-21-7-8-23(28)16-25(21)29-27(22)31-10-3-4-11-31/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3
• InChIKey: JPCUBYTVPRIIMF-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}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.410536
• LogD (pH = 7.4): 4.465884
• Log P: 4.466634
• 摩尔折射率: 149.7275 cm^3
• 极化性: 53.370792 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: 5.24
• LOG S: -7.15
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8