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

• ChemBase编号: 397353
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1n(c(nc1c1ccc(C(=O)N)cc1)CCn1nnnc1)C1CCCCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)CCn1cnnn1)C1CCCCC1
• InChI: InChI=1S/C18H22N8O/c19-17(27)13-6-8-14(9-7-13)18-21-16(10-11-25-12-20-23-24-25)26(22-18)15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11H2,(H2,19,27)
• InChIKey: IYECUNSMDKNWBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.87
• 极化表面积: 117.4 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.912741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8993081
• LogD (pH = 7.4): 1.8993673
• Log P: 1.8993683
• 摩尔折射率: 135.7548 cm^3
• 极化性: 37.813484 Å^3
• 极化表面积: 117.4 Å^2
• 可自由旋转的化学键: 6