5-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 670792
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: c1(c2n[nH]c(c2)c2ccc(cc2)C)nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)c1n[nH]c(c1)c1ccc(cc1)C
• InChI: InChI=1S/C14H14N4OS/c1-9-3-5-10(6-4-9)11-7-12(17-16-11)14-15-13(8-20-2)18-19-14/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: WUVXFYASNCGLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.60647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.635312
• LogD (pH = 7.4): 3.6327305
• Log P: 3.635346
• 摩尔折射率: 92.2506 cm^3
• 极化性: 32.00066 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: 2.87
• LOG S: -3.73
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4