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

• ChemBase编号: 392295
• 分子式: C15H11N5O
• 平均质量: 277.28074
• 单一同位素质量: 277.09636
• SMILES: c1(c2nc(no2)c2cnccc2)n2c(nc1C)cccc2
• Canonical SMILES: Cc1nc2n(c1c1onc(n1)c1cccnc1)cccc2
• InChI: InChI=1S/C15H11N5O/c1-10-13(20-8-3-2-6-12(20)17-10)15-18-14(19-21-15)11-5-4-7-16-9-11/h2-9H,1H3
• InChIKey: OFWWDOLZOFQSEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.964452
• LogD (pH = 7.4): 2.010581
• Log P: 2.0111961
• 摩尔折射率: 99.3773 cm^3
• 极化性: 29.825594 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.54
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 2