N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 728867
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6O2/c24-17(13-3-4-14-19-8-9-23(14)11-13)20-7-5-15-21-16(22-25-15)12-2-1-6-18-10-12/h1-4,6,8-11H,5,7H2,(H,20,24)
• InChIKey: AHZSMQPMYILQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.271967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.311909
• LogD (pH = 7.4): 0.95423156
• Log P: 0.9797646
• 摩尔折射率: 102.4208 cm^3
• 极化性: 33.91948 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.78
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5