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

• ChemBase编号: 511948
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1cnc2n1cccc2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H14N6O2/c24-17(13-11-20-14-6-2-4-10-23(13)14)19-9-7-15-21-16(22-25-15)12-5-1-3-8-18-12/h1-6,8,10-11H,7,9H2,(H,19,24)
• InChIKey: PAPBQXQNNLQNRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1558462
• LogD (pH = 7.4): 1.2412806
• Log P: 1.2425052
• 摩尔折射率: 101.9263 cm^3
• 极化性: 33.932 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: 1.29
• LOG S: -2.74
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5