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

• ChemBase编号: 420975
• 分子式: C13H11FN4OS
• 平均质量: 290.3160432
• 单一同位素质量: 290.06376021
• SMILES: c1(c2nc(no2)CSC)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CSCc1noc(n1)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN4OS/c1-20-7-12-15-13(19-18-12)11-6-10(16-17-11)8-2-4-9(14)5-3-8/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: OMNDDULOLLHJJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.140698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2824032
• LogD (pH = 7.4): 3.274912
• Log P: 3.2825098
• 摩尔折射率: 87.4258 cm^3
• 极化性: 29.881718 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: 2.35
• LOG S: -3.32
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4