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

• ChemBase编号: 391583
• 分子式: C13H11ClN4O
• 平均质量: 274.70564
• 单一同位素质量: 274.06213867
• SMILES: n1c(noc1CCc1c[nH]nc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CCc1c[nH]nc1
• InChI: InChI=1S/C13H11ClN4O/c14-11-3-1-2-10(6-11)13-17-12(19-18-13)5-4-9-7-15-16-8-9/h1-3,6-8H,4-5H2,(H,15,16)
• InChIKey: PLYUQEIOWGOFLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-chlorophenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(3-chlorophenyl)-5-[2-(1H-pyrazol-4-yl)ethyl]-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): 3.4544969
• LogD (pH = 7.4): 3.4546618
• Log P: 3.4546638
• 摩尔折射率: 84.341 cm^3
• 极化性: 27.533382 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: 2.39
• LOG S: -3.25
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4