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

• ChemBase编号: 649701
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: n1(nc(nc1CC)CC)Cc1nc(no1)c1sccc1
• Canonical SMILES: CCc1nc(nn1Cc1onc(n1)c1cccs1)CC
• InChI: InChI=1S/C13H15N5OS/c1-3-10-14-11(4-2)18(16-10)8-12-15-13(17-19-12)9-6-5-7-20-9/h5-7H,3-4,8H2,1-2H3
• InChIKey: KONQIBAVRLIQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(diethyl-1H-1,2,4-triazol-1-yl)methyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(diethyl-1,2,4-triazol-1-yl)methyl]-3-(thiophen-2-yl)-1,2,4-oxadiazole
• 别名: 5-[(3,5-diethyl-1H-1,2,4-triazol-1-yl)methyl]-3-(2-thienyl)-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): 3.403161
• LogD (pH = 7.4): 3.403673
• Log P: 3.4036796
• 摩尔折射率: 99.3111 cm^3
• 极化性: 28.92749 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: 2.51
• LOG S: -3.45
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5