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

• ChemBase编号: 613217
• 分子式: C12H11N5OS
• 平均质量: 273.31364
• 单一同位素质量: 273.068431
• SMILES: n1c(noc1CSc1n(ccn1)C)c1ncccc1
• Canonical SMILES: Cn1ccnc1SCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C12H11N5OS/c1-17-7-6-14-12(17)19-8-10-15-11(16-18-10)9-4-2-3-5-13-9/h2-7H,8H2,1H3
• InChIKey: ZHJJRPQIJLYSAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.272833
• Log P: 2.2754252
• 摩尔折射率: 83.7272 cm^3
• 极化性: 27.922995 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.111008

Provided by Chembridge

• Log P: 0.96
• LOG S: -2.01
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0