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

• ChemBase编号: 565335
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)Cc1ccc(n2nnnc2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1ccc(cc1)n1cnnn1)C1CCCCC1
• InChI: InChI=1S/C18H22N8O/c19-16(27)11-17-21-18(26(22-17)15-4-2-1-3-5-15)10-13-6-8-14(9-7-13)25-12-20-23-24-25/h6-9,12,15H,1-5,10-11H2,(H2,19,27)
• InChIKey: RGBXTIMFFITYDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.022142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.901484
• LogD (pH = 7.4): 1.9015898
• Log P: 1.9015911
• 摩尔折射率: 114.0379 cm^3
• 极化性: 38.091007 Å^3
• 极化表面积: 117.4 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.76
• 极化表面积: 117.4 Å^2
• 可自由旋转的化学键: 6