N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 361197
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1n2c(nc1)cccc2)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C20H20N6O2/c1-15-23-25(20(28)26(15)16-7-3-2-4-8-16)14-19(27)21-11-10-17-13-22-18-9-5-6-12-24(17)18/h2-9,12-13H,10-11,14H2,1H3,(H,21,27)
• InChIKey: JSKYWEYTRDUMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.023734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21410319
• LogD (pH = 7.4): 0.8951385
• Log P: 0.93090653
• 摩尔折射率: 104.774 cm^3
• 极化性: 39.319073 Å^3
• 极化表面积: 82.31 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: -0.09
• LOG S: -3.18
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 6