3-{imidazo[1,2-a]pyridin-2-yl}-5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-1,2,4-oxadiazole

• ChemBase编号: 826784
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(c2nc(c3nc4n(c3)cccc4)no2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(n(n1)C)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C16H16N6O/c1-3-6-11-9-13(21(2)19-11)16-18-15(20-23-16)12-10-22-8-5-4-7-14(22)17-12/h4-5,7-10H,3,6H2,1-2H3
• InChIKey: XBSMGPAORFGGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-(2-methyl-5-propylpyrazol-3-yl)-1,2,4-oxadiazole
• 别名: 2-[5-(1-methyl-3-propyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-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): 2.9948385
• LogD (pH = 7.4): 3.0433557
• Log P: 3.0440123
• 摩尔折射率: 119.2935 cm^3
• 极化性: 32.993484 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.98
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4