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

• ChemBase编号: 717036
• 分子式: C9H13N5O
• 平均质量: 207.23242
• 单一同位素质量: 207.11201006
• SMILES: n1c(onc1CCn1cnnc1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CCn1cnnc1)C
• InChI: InChI=1S/C9H13N5O/c1-7(2)9-12-8(13-15-9)3-4-14-5-10-11-6-14/h5-7H,3-4H2,1-2H3
• InChIKey: OYEHLLMZPMNEFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.82
• LOG S: -1.33
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.5122536
• LogD (pH = 7.4): 0.5125257
• Log P: 0.5125292
• 摩尔折射率: 57.2066 cm^3
• 极化性: 20.017422 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0