N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 673101
• 分子式: C26H27ClN4O3
• 平均质量: 478.97058
• 单一同位素质量: 478.17716842
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1c(OC)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1cc2ccc(cc2nc1c1ccccc1OC)Cl
• InChI: InChI=1S/C26H27ClN4O3/c1-17-13-23(30(2)29-17)26(32)31(11-12-33-3)16-19-14-18-9-10-20(27)15-22(18)28-25(19)21-7-5-6-8-24(21)34-4/h5-10,13-15H,11-12,16H2,1-4H3
• InChIKey: MZPDMXDIXYVZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-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): 4.06483
• LogD (pH = 7.4): 4.065068
• Log P: 4.065071
• 摩尔折射率: 143.9118 cm^3
• 极化性: 53.096333 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.76
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6