3-cyclohexyl-5-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 679337
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(noc1CCc1nnc([nH]1)C)C1CCCCC1
• Canonical SMILES: Cc1nnc([nH]1)CCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C13H19N5O/c1-9-14-11(17-16-9)7-8-12-15-13(18-19-12)10-5-3-2-4-6-10/h10H,2-8H2,1H3,(H,14,16,17)
• InChIKey: GPGJSKVDRBCLOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.454807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6193376
• LogD (pH = 7.4): 1.623152
• Log P: 1.6232346
• 摩尔折射率: 73.3014 cm^3
• 极化性: 26.54522 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.92
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4