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

• ChemBase编号: 358965
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(noc1CCn1nc(cc1)C)C1CCCCC1
• Canonical SMILES: Cc1ccn(n1)CCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C14H20N4O/c1-11-7-9-18(16-11)10-8-13-15-14(17-19-13)12-5-3-2-4-6-12/h7,9,12H,2-6,8,10H2,1H3
• InChIKey: ARRBDODIYIUTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclohexyl-5-[2-(3-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-cyclohexyl-5-[2-(3-methyl-1H-pyrazol-1-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): 2.9069376
• LogD (pH = 7.4): 2.9079995
• Log P: 2.908013
• 摩尔折射率: 84.6346 cm^3
• 极化性: 27.383383 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: 2.13
• LOG S: -2.92
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4