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

• ChemBase编号: 435505
• 分子式: C11H11N5OS
• 平均质量: 261.30294
• 单一同位素质量: 261.068431
• SMILES: c1(nc(on1)CCc1nnc([nH]1)C)c1cscc1
• Canonical SMILES: Cc1nnc([nH]1)CCc1onc(n1)c1cscc1
• InChI: InChI=1S/C11H11N5OS/c1-7-12-9(15-14-7)2-3-10-13-11(16-17-10)8-4-5-18-6-8/h4-6H,2-3H2,1H3,(H,12,14,15)
• InChIKey: MJWBRPBUJAOODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.98

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.454741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2242637
• LogD (pH = 7.4): 1.2280777
• Log P: 1.2281603
• 摩尔折射率: 79.9917 cm^3
• 极化性: 25.27528 Å^3
• 极化表面积: 80.49 Å^2