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

• ChemBase编号: 861559
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H15N7O/c25-17(13-3-4-15-19-8-9-24(15)11-13)20-7-5-14-21-16(23-22-14)12-2-1-6-18-10-12/h1-4,6,8-11H,5,7H2,(H,20,25)(H,21,22,23)
• InChIKey: SIHIIYVCFUGUFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.992611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15343288
• LogD (pH = 7.4): 0.7010026
• Log P: 0.72103685
• 摩尔折射率: 104.6662 cm^3
• 极化性: 34.713593 Å^3
• 极化表面积: 100.86 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: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.29
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 5