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

• ChemBase编号: 686919
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nc(n1)CC(C)C)CCN1C(=O)CCC1)c1c(C)cccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCN1CCCC1=O)c1ccccc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)13-17-20-18(10-12-22-11-6-9-19(22)24)23(21-17)16-8-5-4-7-15(16)3/h4-5,7-8,14H,6,9-13H2,1-3H3
• InChIKey: KMJHMGKSGKQPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[2-(2-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-isobutyl-1-(2-methylphenyl)-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): 3.4969268
• LogD (pH = 7.4): 3.4969528
• Log P: 3.4969532
• 摩尔折射率: 96.7715 cm^3
• 极化性: 37.102276 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: 3.25
• LOG S: -4.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6