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

• ChemBase编号: 828501
• 分子式: C15H12N6O
• 平均质量: 292.29538
• 单一同位素质量: 292.10725903
• SMILES: n12c(c(nc1cccc2)C)Cc1nc(no1)c1nnccc1
• Canonical SMILES: Cc1nc2n(c1Cc1onc(n1)c1cccnn1)cccc2
• InChI: InChI=1S/C15H12N6O/c1-10-12(21-8-3-2-6-13(21)17-10)9-14-18-15(20-22-14)11-5-4-7-16-19-11/h2-8H,9H2,1H3
• InChIKey: SKARHHOTRNNAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-[5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 2-methyl-3-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}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): 0.5156077
• LogD (pH = 7.4): 1.2014922
• Log P: 1.2254673
• 摩尔折射率: 92.9296 cm^3
• 极化性: 30.040844 Å^3
• 极化表面积: 82.0 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: 0
• Log P: 1.6
• LOG S: -2.7
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3