4-[1-(3,5-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-2-one

• ChemBase编号: 497818
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(n(nc(n1)c1ccccc1)c1cc(cc(c1)C)C)C1CN(C(=O)C1)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(nc1C1CC(=O)N(C1)C)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-14-9-15(2)11-18(10-14)25-21(17-12-19(26)24(3)13-17)22-20(23-25)16-7-5-4-6-8-16/h4-11,17H,12-13H2,1-3H3
• InChIKey: TXSHUNYVNBGYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methylpyrrolidin-2-one
• 别名: 4-[1-(3,5-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1566243
• LogD (pH = 7.4): 4.156628
• Log P: 4.156628
• 摩尔折射率: 114.1248 cm^3
• 极化性: 40.034077 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3