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

• ChemBase编号: 765571
• 分子式: C17H13N5O
• 平均质量: 303.31802
• 单一同位素质量: 303.11201006
• SMILES: n1c(noc1c1cc(n2cnnc2)ccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H13N5O/c1-12-5-7-13(8-6-12)16-20-17(23-21-16)14-3-2-4-15(9-14)22-10-18-19-11-22/h2-11H,1H3
• InChIKey: OIOBPUBKIQBWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-methylphenyl)-5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
• 别名: 3-(4-methylphenyl)-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): 3.2898202
• LogD (pH = 7.4): 3.2899542
• Log P: 3.2899559
• 摩尔折射率: 120.3926 cm^3
• 极化性: 33.973206 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: 2.7
• LOG S: -3.72
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3