5-{[2-(2-cyclohexyl-1H-imidazol-1-yl)ethyl]sulfanyl}-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 465019
• 分子式: C13H20N6S
• 平均质量: 292.4031
• 单一同位素质量: 292.14701567
• SMILES: c1(n(nnn1)C)SCCn1c(ncc1)C1CCCCC1
• Canonical SMILES: Cn1nnnc1SCCn1ccnc1C1CCCCC1
• InChI: InChI=1S/C13H20N6S/c1-18-13(15-16-17-18)20-10-9-19-8-7-14-12(19)11-5-3-2-4-6-11/h7-8,11H,2-6,9-10H2,1H3
• InChIKey: POUHGODMBCOZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-cyclohexyl-1H-imidazol-1-yl)ethyl]sulfanyl}-1-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{[2-(2-cyclohexylimidazol-1-yl)ethyl]sulfanyl}-1-methyl-1,2,3,4-tetrazole
• 别名: 5-{[2-(2-cyclohexyl-1H-imidazol-1-yl)ethyl]thio}-1-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.590441
• LogD (pH = 7.4): 2.4075851
• Log P: 2.5489874
• 摩尔折射率: 93.5534 cm^3
• 极化性: 30.504469 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.27
• LOG S: -3.27
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5