3-{imidazo[1,2-a]pyridin-2-yl}-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazole

• ChemBase编号: 493751
• 分子式: C17H14N8O
• 平均质量: 346.34606
• 单一同位素质量: 346.12905711
• SMILES: c12n(c(cc(c3nc(c4nc5n(c4)cccc5)no3)n1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)c1onc(n1)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C17H14N8O/c1-10(2)13-7-11(21-17-18-9-19-25(13)17)16-22-15(23-26-16)12-8-24-6-4-3-5-14(24)20-12/h3-10H,1-2H3
• InChIKey: FXHWVHZKENPFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-oxadiazole
• 别名: 5-(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.257929
• LogD (pH = 7.4): 3.3063965
• Log P: 3.3070524
• 摩尔折射率: 128.0134 cm^3
• 极化性: 35.645535 Å^3
• 极化表面积: 99.3 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: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.9
• 极化表面积: 99.3 Å^2
• 可自由旋转的化学键: 3