2-(5-{6-chloroimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 845770
• 分子式: C13H7ClN6O
• 平均质量: 298.68728
• 单一同位素质量: 298.03698655
• SMILES: c1(c2nc(no2)c2nccnc2)nc2n(c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)c1onc(n1)c1cnccn1
• InChI: InChI=1S/C13H7ClN6O/c14-8-1-2-11-17-10(7-20(11)6-8)13-18-12(19-21-13)9-5-15-3-4-16-9/h1-7H
• InChIKey: PZTRAFAGCLHDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-chloroimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{6-chloroimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 6-chloro-2-[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-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): 2.0048664
• LogD (pH = 7.4): 2.0390337
• Log P: 2.0394878
• 摩尔折射率: 96.8122 cm^3
• 极化性: 29.114418 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.68
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2