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

• ChemBase编号: 533557
• 分子式: C11H13N7OS
• 平均质量: 291.33222
• 单一同位素质量: 291.09022907
• SMILES: c1(c2ncn(c2)C)nc(on1)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCc1onc(n1)c1ncn(c1)C
• InChI: InChI=1S/C11H13N7OS/c1-3-8-13-11(16-15-8)20-5-9-14-10(17-19-9)7-4-18(2)6-12-7/h4,6H,3,5H2,1-2H3,(H,13,15,16)
• InChIKey: GKLXVMGPDDRAKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.250207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2531414
• LogD (pH = 7.4): 2.2532117
• Log P: 2.3096151
• 摩尔折射率: 87.9969 cm^3
• 极化性: 28.416325 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.01
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5