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

• ChemBase编号: 585952
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)C(n1ncnc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C(n1cncn1)C)C1CCCCC1
• InChI: InChI=1S/C14H21N7O/c1-10(20-9-16-8-17-20)14-18-13(7-12(15)22)19-21(14)11-5-3-2-4-6-11/h8-11H,2-7H2,1H3,(H2,15,22)
• InChIKey: PTDKELABUQPORZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.533405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9255395
• LogD (pH = 7.4): 0.92576605
• Log P: 0.9257689
• 摩尔折射率: 104.4514 cm^3
• 极化性: 30.569761 Å^3
• 极化表面积: 104.51 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.55
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 5