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

• ChemBase编号: 459299
• 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)C(C)C)C
• Canonical SMILES: CC(c1cc(n(n1)C)c1onc(n1)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C16H16N6O/c1-10(2)11-8-13(21(3)19-11)16-18-15(20-23-16)12-9-22-7-5-4-6-14(22)17-12/h4-10H,1-3H3
• InChIKey: YCNQFAAFIHMLQL-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-(propan-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-(5-isopropyl-2-methylpyrazol-3-yl)-1,2,4-oxadiazole
• 别名: 2-[5-(3-isopropyl-1-methyl-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): 3.1112683
• LogD (pH = 7.4): 3.159778
• Log P: 3.1604345
• 摩尔折射率: 119.267 cm^3
• 极化性: 32.993225 Å^3
• 极化表面积: 74.04 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.82
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 3