1-cyclopropyl-4-[3-(2-methylpropyl)-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 355469
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(nc(n1)CC(C)C)C1CN(C(=O)C1)C1CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(Cc1nn(c(n1)C1CC(=O)N(C1)C1CC1)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H26N4O/c1-15(2)12-21-24-23(17-13-22(28)26(14-17)18-10-11-18)27(25-21)20-9-5-7-16-6-3-4-8-19(16)20/h3-9,15,17-18H,10-14H2,1-2H3
• InChIKey: SHJOESDCGHPMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[3-(2-methylpropyl)-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[5-(2-methylpropyl)-2-(naphthalen-1-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-[3-isobutyl-1-(1-naphthyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1274467
• LogD (pH = 7.4): 4.127468
• Log P: 4.1274686
• 摩尔折射率: 110.6936 cm^3
• 极化性: 43.99052 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5