1-{1-[1-(4-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 754226
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)C)C(N1C(=O)CCC1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1C(N1CCCC1=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-10-13-20(14-11-17)27-23(18(2)26-16-6-9-22(26)28)24-21(25-27)15-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,18H,6,9,12,15-16H2,1-2H3
• InChIKey: WWRHVPLCEAUOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(4-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(4-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{1-[1-(4-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6798744
• LogD (pH = 7.4): 4.679885
• Log P: 4.6798854
• 摩尔折射率: 112.1124 cm^3
• 极化性: 42.946297 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6