3-(5-{5-methylimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 848190
• 分子式: C14H10N6O
• 平均质量: 278.2688
• 单一同位素质量: 278.09160897
• SMILES: c1(c2nc(no2)c2nnccc2)nc2n(c1)c(ccc2)C
• Canonical SMILES: Cc1cccc2n1cc(n2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C14H10N6O/c1-9-4-2-6-12-16-11(8-20(9)12)14-17-13(19-21-14)10-5-3-7-15-18-10/h2-8H,1H3
• InChIKey: MCTLADOEGRAULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{5-methylimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{5-methylimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 5-methyl-2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6892877
• LogD (pH = 7.4): 1.7294346
• Log P: 1.7299722
• 摩尔折射率: 99.1773 cm^3
• 极化性: 28.976437 Å^3
• 极化表面积: 82.0 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: 2.1
• LOG S: -3.02
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2