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

• ChemBase编号: 513947
• 分子式: C19H14N6O
• 平均质量: 342.35406
• 单一同位素质量: 342.1229091
• SMILES: c1(c2nc(on2)c2cc(Cn3nccc3)ccc2)nc2n(c1)cccc2
• Canonical SMILES: c1cnn(c1)Cc1cccc(c1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C19H14N6O/c1-2-9-24-13-16(21-17(24)7-1)18-22-19(26-23-18)15-6-3-5-14(11-15)12-25-10-4-8-20-25/h1-11,13H,12H2
• InChIKey: IYRDLXDIBTYYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
• 别名: 2-{5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-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): 3.5750031
• LogD (pH = 7.4): 3.6236308
• Log P: 3.6242888
• 摩尔折射率: 130.2092 cm^3
• 极化性: 37.130524 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: 3.25
• LOG S: -4.47
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4