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

• ChemBase编号: 476493
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)c1cc(ccc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C27H30N4O3/c1-18-7-6-8-21(13-18)26-22(15-20-9-10-23(34-5)16-24(20)28-26)17-31(11-12-33-4)27(32)25-14-19(2)29-30(25)3/h6-10,13-16H,11-12,17H2,1-5H3
• InChIKey: VDBXSRVQTWEOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-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): 3.9630406
• LogD (pH = 7.4): 3.974302
• Log P: 3.9744477
• 摩尔折射率: 144.1482 cm^3
• 极化性: 53.016872 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: 4.27
• LOG S: -4.79
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6