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

• ChemBase编号: 368070
• 分子式: C11H11N5OS
• 平均质量: 261.30294
• 单一同位素质量: 261.068431
• SMILES: c1(nc(on1)CCCn1ncnc1)c1cscc1
• Canonical SMILES: c1scc(c1)c1noc(n1)CCCn1cncn1
• InChI: InChI=1S/C11H11N5OS/c1(4-16-8-12-7-13-16)2-10-14-11(15-17-10)9-3-5-18-6-9/h3,5-8H,1-2,4H2
• InChIKey: WZUNMZQSGFFOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thiophen-3-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(thiophen-3-yl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole
• 别名: 3-(3-thienyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-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): 1.8303775
• LogD (pH = 7.4): 1.8306234
• Log P: 1.8306265
• 摩尔折射率: 90.6625 cm^3
• 极化性: 25.338482 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: 1.36
• LOG S: -2.26
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5