N-(2-methoxyethyl)-1,3-dimethyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 579254
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc(cc2)C)N1CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C24H31N5O2/c1-17-7-8-21-19(13-17)15-20(23(25-21)28-9-5-6-10-28)16-29(11-12-31-4)24(30)22-14-18(2)26-27(22)3/h7-8,13-15H,5-6,9-12,16H2,1-4H3
• InChIKey: ZEOHQUJOPZDJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1,3-dimethyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,5-dimethyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-1,3-dimethyl-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8384917
• LogD (pH = 7.4): 3.1999497
• Log P: 3.2073421
• 摩尔折射率: 135.2039 cm^3
• 极化性: 47.29521 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.59
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6