2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 588573
• 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)c1ccccc1)CC(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H20N6O2/c1-14-8-9-18-22-16(12-24(18)11-14)10-21-19(27)13-25-15(2)23-26(20(25)28)17-6-4-3-5-7-17/h3-9,11-12H,10,13H2,1-2H3,(H,21,27)
• InChIKey: FCUQMPYIDSTNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.455645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8076931
• LogD (pH = 7.4): 1.518572
• Log P: 1.545839
• 摩尔折射率: 104.5501 cm^3
• 极化性: 39.235966 Å^3
• 极化表面积: 82.31 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.6
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 5