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

• ChemBase编号: 723542
• 分子式: C16H13N5OS
• 平均质量: 323.37232
• 单一同位素质量: 323.08408106
• SMILES: n1(c(ncc1)c1ccncc1)Cc1nc(on1)Cc1sccc1
• Canonical SMILES: n1ccc(cc1)c1nccn1Cc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H13N5OS/c1-2-13(23-9-1)10-15-19-14(20-22-15)11-21-8-7-18-16(21)12-3-5-17-6-4-12/h1-9H,10-11H2
• InChIKey: NQFQAQZRRMEXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.245889
• LogD (pH = 7.4): 2.7954328
• Log P: 2.8123143
• 摩尔折射率: 97.6461 cm^3
• 极化性: 32.997562 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.75
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5