3-phenyl-5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,2,4-oxadiazole

• ChemBase编号: 468784
• 分子式: C14H9N5O
• 平均质量: 263.25416
• 单一同位素质量: 263.08070993
• SMILES: c1(c2nc(no2)c2ccccc2)n2c(nn1)cccc2
• Canonical SMILES: c1ccc(cc1)c1noc(n1)c1nnc2n1cccc2
• InChI: InChI=1S/C14H9N5O/c1-2-6-10(7-3-1)12-15-14(20-18-12)13-17-16-11-8-4-5-9-19(11)13/h1-9H
• InChIKey: KLMWLRFHRNRVBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4813118
• LogD (pH = 7.4): 2.481316
• Log P: 2.481316
• 摩尔折射率: 107.2468 cm^3
• 极化性: 27.418123 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.18
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 2