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

• ChemBase编号: 552274
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCc1n(cnn1)C(C)C
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCCc1nncn1C(C)C
• InChI: InChI=1S/C21H22N6O/c1-15(2)27-14-23-25-20(27)10-11-22-21(28)17-8-9-19-24-18(13-26(19)12-17)16-6-4-3-5-7-16/h3-9,12-15H,10-11H2,1-2H3,(H,22,28)
• InChIKey: AWXKOXOITDEYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.237951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6283766
• LogD (pH = 7.4): 1.816666
• Log P: 1.8197311
• 摩尔折射率: 110.5498 cm^3
• 极化性: 41.72606 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.83
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6