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

• ChemBase编号: 704642
• 分子式: C14H9N7O
• 平均质量: 291.26756
• 单一同位素质量: 291.08685794
• SMILES: n1c(noc1c1c(c2nc[nH]n2)cccc1)c1nnccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C14H9N7O/c1-2-5-10(9(4-1)12-15-8-17-20-12)14-18-13(21-22-14)11-6-3-7-16-19-11/h1-8H,(H,15,17,20)
• InChIKey: AXOVWMQPCQVSHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.82336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2125938
• LogD (pH = 7.4): 2.1970577
• Log P: 2.2128377
• 摩尔折射率: 112.7938 cm^3
• 极化性: 30.443066 Å^3
• 极化表面积: 106.27 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: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.21
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 3