3-{imidazo[1,2-a]pyridin-2-yl}-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 460664
• 分子式: C17H11N7O
• 平均质量: 329.31554
• 单一同位素质量: 329.10250801
• SMILES: c1(c2nc(on2)c2cc(n3cnnc3)ccc2)nc2n(c1)cccc2
• Canonical SMILES: n1ncn(c1)c1cccc(c1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H11N7O/c1-2-7-23-9-14(20-15(23)6-1)16-21-17(25-22-16)12-4-3-5-13(8-12)24-10-18-19-11-24/h1-11H
• InChIKey: FHMFKKYLTKRHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazole
• 别名: 2-{5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,4-oxadiazol-3-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): 2.0962532
• LogD (pH = 7.4): 2.144893
• Log P: 2.145551
• 摩尔折射率: 124.8578 cm^3
• 极化性: 35.17442 Å^3
• 极化表面积: 86.93 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: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.99
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 3