1-(2-{1-cyclohexyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 640213
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn(c(n1)CCN1C(=O)CCC1)C1CCCCC1)C(c1ccccc1)O
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1C1CCCCC1)C(c1ccccc1)O
• InChI: InChI=1S/C21H28N4O2/c26-19-12-7-14-24(19)15-13-18-22-21(20(27)16-8-3-1-4-9-16)23-25(18)17-10-5-2-6-11-17/h1,3-4,8-9,17,20,27H,2,5-7,10-15H2
• InChIKey: FBLIFOPTOWRDGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.379387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.763029
• LogD (pH = 7.4): 2.763031
• Log P: 2.7630355
• 摩尔折射率: 115.5698 cm^3
• 极化性: 40.071808 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6