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

• ChemBase编号: 795303
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: n1c(onc1CC)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C12H11N5O/c1-2-11-15-12(18-16-11)9-4-3-5-10(6-9)17-7-13-14-8-17/h3-8H,2H2,1H3
• InChIKey: HPCXRRWEOAZEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
• 别名: 3-ethyl-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-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): 1.5956433
• LogD (pH = 7.4): 1.5957775
• Log P: 1.5957792
• 摩尔折射率: 89.1916 cm^3
• 极化性: 25.524618 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.73
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3