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

• ChemBase编号: 633683
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(n(n1)C1CCCCC1)CN1C(=O)CCC1)C(c1ccccc1)O
• Canonical SMILES: O=C1CCCN1Cc1nc(nn1C1CCCCC1)C(c1ccccc1)O
• InChI: InChI=1S/C20H26N4O2/c25-18-12-7-13-23(18)14-17-21-20(19(26)15-8-3-1-4-9-15)22-24(17)16-10-5-2-6-11-16/h1,3-4,8-9,16,19,26H,2,5-7,10-14H2
• InChIKey: PTWNRDSQZJEELP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.376268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.572252
• LogD (pH = 7.4): 2.5722506
• Log P: 2.5722554
• 摩尔折射率: 110.8704 cm^3
• 极化性: 38.23163 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5