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

• ChemBase编号: 537540
• 分子式: C15H10N6O
• 平均质量: 290.2795
• 单一同位素质量: 290.09160897
• SMILES: n1c(noc1c1ccc(c2ncn[nH]2)cc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C15H10N6O/c1-2-12(8-16-7-1)14-19-15(22-21-14)11-5-3-10(4-6-11)13-17-9-18-20-13/h1-9H,(H,17,18,20)
• InChIKey: IMHKTYCXXKTEOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.241428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5923793
• LogD (pH = 7.4): 2.5422413
• Log P: 2.5990138
• 摩尔折射率: 112.993 cm^3
• 极化性: 31.296059 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.99
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3