5-[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 789466
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(c2nnn(c2)CCC2CCCCC2)onc1C(C)C
• Canonical SMILES: CC(c1noc(n1)c1nnn(c1)CCC1CCCCC1)C
• InChI: InChI=1S/C15H23N5O/c1-11(2)14-16-15(21-18-14)13-10-20(19-17-13)9-8-12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3
• InChIKey: FASRXKJCODJIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(2-cyclohexylethyl)-1,2,3-triazol-4-yl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.130538
• LogD (pH = 7.4): 4.130538
• Log P: 4.130538
• 摩尔折射率: 102.9129 cm^3
• 极化性: 31.051416 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.17
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5