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

• ChemBase编号: 851226
• 分子式: C11H10N4OS
• 平均质量: 246.2883
• 单一同位素质量: 246.05753196
• SMILES: c1(nc(on1)CCc1c[nH]nc1)c1cscc1
• Canonical SMILES: c1scc(c1)c1noc(n1)CCc1c[nH]nc1
• InChI: InChI=1S/C11H10N4OS/c1(8-5-12-13-6-8)2-10-14-11(15-16-10)9-3-4-17-7-9/h3-7H,1-2H2,(H,12,13)
• InChIKey: OSQZXYWGOJWJLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6278095
• LogD (pH = 7.4): 2.6279745
• Log P: 2.6279764
• 摩尔折射率: 76.642 cm^3
• 极化性: 24.352795 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.55
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4