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

• ChemBase编号: 623853
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(noc1CCc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C14H20N4O/c1-18-10-11(9-15-18)7-8-13-16-14(17-19-13)12-5-3-2-4-6-12/h9-10,12H,2-8H2,1H3
• InChIKey: IOAOPKWPHNFADT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0585165
• LogD (pH = 7.4): 3.0586362
• Log P: 3.0586379
• 摩尔折射率: 85.1677 cm^3
• 极化性: 27.385134 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.79
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4