4-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 840599
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(nn1C1CCCCC1)c1ccccc1)C1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)c1nc(nn1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-27-13-12-24-15-17(14-19(24)26)21-22-20(16-8-4-2-5-9-16)23-25(21)18-10-6-3-7-11-18/h2,4-5,8-9,17-18H,3,6-7,10-15H2,1H3
• InChIKey: PEMJRLDMGKOBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(2-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0828657
• LogD (pH = 7.4): 3.082874
• Log P: 3.082874
• 摩尔折射率: 126.6418 cm^3
• 极化性: 40.82793 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.56
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6