3-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 696246
• 分子式: C12H10FN5OS
• 平均质量: 291.3041032
• 单一同位素质量: 291.05900919
• SMILES: n1c(noc1CSc1nc(n[nH]1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H10FN5OS/c1-7-14-12(17-16-7)20-6-10-15-11(18-19-10)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,16,17)
• InChIKey: YRDBMPWYPXPKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-fluorophenyl)-5-{[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazole
• 别名: 3-(4-fluorophenyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 8.312462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3700428
• LogD (pH = 7.4): 3.3220754
• Log P: 3.3707054
• 摩尔折射率: 86.1069 cm^3
• 极化性: 27.64983 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4