3-(5-{2,6-dimethylimidazo[1,2-a]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 545795
• 分子式: C15H12N6O
• 平均质量: 292.29538
• 单一同位素质量: 292.10725903
• SMILES: c1(n2c(nc1C)ccc(c2)C)c1nc(no1)c1nnccc1
• Canonical SMILES: Cc1ccc2n(c1)c(c1onc(n1)c1cccnn1)c(n2)C
• InChI: InChI=1S/C15H12N6O/c1-9-5-6-12-17-10(2)13(21(12)8-9)15-18-14(20-22-15)11-4-3-7-16-19-11/h3-8H,1-2H3
• InChIKey: PFFQBGBCECEMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2,6-dimethylimidazo[1,2-a]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{2,6-dimethylimidazo[1,2-a]pyridin-3-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 2,6-dimethyl-3-[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): 1.6866024
• LogD (pH = 7.4): 1.7614496
• Log P: 1.7624965
• 摩尔折射率: 103.9098 cm^3
• 极化性: 30.722214 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: 2.57
• LOG S: -3.53
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2