2-{1-cyclohexyl-5-[4-(3-hydroxy-3-methylbutyl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 397094
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nc(n1)CC(=O)N)c1ccc(cc1)CCC(O)(C)C)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(cc1)CCC(O)(C)C)C1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-21(2,27)13-12-15-8-10-16(11-9-15)20-23-19(14-18(22)26)24-25(20)17-6-4-3-5-7-17/h8-11,17,27H,3-7,12-14H2,1-2H3,(H2,22,26)
• InChIKey: UUALRUYEZUSROX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2995205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4726639
• LogD (pH = 7.4): 3.4726882
• Log P: 3.4726884
• 摩尔折射率: 128.2709 cm^3
• 极化性: 41.39766 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 7