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

• ChemBase编号: 578404
• 分子式: C12H12N6OS
• 平均质量: 288.32828
• 单一同位素质量: 288.07933003
• SMILES: n1c(noc1CSc1nc(n[nH]1)CC)c1cnccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C12H12N6OS/c1-2-9-14-12(17-16-9)20-7-10-15-11(18-19-10)8-4-3-5-13-6-8/h3-6H,2,7H2,1H3,(H,14,16,17)
• InChIKey: XWRVHBPQSVWFBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.250105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6323977
• LogD (pH = 7.4): 2.5832145
• Log P: 2.6389375
• 摩尔折射率: 88.3605 cm^3
• 极化性: 28.892185 Å^3
• 极化表面积: 93.38 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: 1.29
• LOG S: -2.4
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5