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

• ChemBase编号: 455467
• 分子式: C12H12N4OS
• 平均质量: 260.31488
• 单一同位素质量: 260.07318202
• SMILES: n1c(noc1CCc1c[nH]nc1)Cc1sccc1
• Canonical SMILES: c1csc(c1)Cc1noc(n1)CCc1c[nH]nc1
• InChI: InChI=1S/C12H12N4OS/c1-2-10(18-5-1)6-11-15-12(17-16-11)4-3-9-7-13-14-8-9/h1-2,5,7-8H,3-4,6H2,(H,13,14)
• InChIKey: CUANXMHSSFDYJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.488339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.764184
• LogD (pH = 7.4): 2.7643487
• Log P: 2.764351
• 摩尔折射率: 70.3613 cm^3
• 极化性: 25.433641 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.6
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5