N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 542704
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)CCOC)cc2c(n1)ccc(c2)C)N1CCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)n1cccn1)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C28H31N5O2/c1-21-6-11-26-23(18-21)19-24(27(30-26)31-13-3-4-14-31)20-32(16-17-35-2)28(34)22-7-9-25(10-8-22)33-15-5-12-29-33/h5-12,15,18-19H,3-4,13-14,16-17,20H2,1-2H3
• InChIKey: YSWFBHRCJGKGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-(2-methoxyethyl)-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.445138
• LogD (pH = 7.4): 4.8065376
• Log P: 4.813929
• 摩尔折射率: 140.1932 cm^3
• 极化性: 54.05883 Å^3
• 极化表面积: 63.49 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: 5.62
• LOG S: -6.84
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7