5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(thiophen-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 523844
• 分子式: C11H10N4OS
• 平均质量: 246.2883
• 单一同位素质量: 246.05753196
• SMILES: c1(nc(no1)c1cscc1)c1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1c1onc(n1)c1ccsc1)C
• InChI: InChI=1S/C11H10N4OS/c1-6-9(7(2)14-13-6)11-12-10(15-16-11)8-3-4-17-5-8/h3-5H,1-2H3,(H,13,14)
• InChIKey: OAYYIGPGJDFYFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.496628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6014674
• LogD (pH = 7.4): 2.5988386
• Log P: 2.6022124
• 摩尔折射率: 87.7212 cm^3
• 极化性: 25.028044 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.76
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2