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

• ChemBase编号: 466772
• 分子式: C11H10N6OS
• 平均质量: 274.3017
• 单一同位素质量: 274.06367997
• SMILES: n1c(noc1CSc1nc(n[nH]1)C)c1ncccc1
• Canonical SMILES: Cc1n[nH]c(n1)SCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C11H10N6OS/c1-7-13-11(16-15-7)19-6-9-14-10(17-18-9)8-4-2-3-5-12-8/h2-5H,6H2,1H3,(H,13,15,16)
• InChIKey: XMPOEQYHIWOZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{[(3-methyl-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: 8.312462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.376418
• LogD (pH = 7.4): 2.3284507
• Log P: 2.3770807
• 摩尔折射率: 83.3616 cm^3
• 极化性: 27.067818 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.03
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4