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

• ChemBase编号: 721243
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: c1(c2nc(no2)CSC)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: CSCc1noc(n1)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C14H14N4O2S/c1-19-10-5-3-9(4-6-10)11-7-12(17-16-11)14-15-13(8-21-2)18-20-14/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: KHVIRJFMZKGCSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.167681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9393535
• LogD (pH = 7.4): 2.9323108
• Log P: 2.9394548
• 摩尔折射率: 93.6726 cm^3
• 极化性: 32.738438 Å^3
• 极化表面积: 76.83 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5