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

• ChemBase编号: 422224
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: c1(c2nc(no2)CSC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CSCc1noc(n1)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C14H14N4O2S/c1-19-10-5-3-4-9(6-10)13-11(7-15-17-13)14-16-12(8-21-2)18-20-14/h3-7H,8H2,1-2H3,(H,15,17)
• InChIKey: JCIMRFJEDLABPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.609408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.063769
• LogD (pH = 7.4): 3.0611763
• Log P: 3.0638273
• 摩尔折射率: 93.7951 cm^3
• 极化性: 32.750214 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: 2.5
• LOG S: -3.53
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5