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

• ChemBase编号: 741036
• 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)NCc1nc2n(c1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H20N6O2/c1-15-23-26(20(28)25(15)12-16-7-3-2-4-8-16)14-19(27)21-11-17-13-24-10-6-5-9-18(24)22-17/h2-10,13H,11-12,14H2,1H3,(H,21,27)
• InChIKey: PMJPJNLLIXRJDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.477677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56306934
• LogD (pH = 7.4): 1.0848294
• Log P: 1.0989323
• 摩尔折射率: 104.3439 cm^3
• 极化性: 39.33193 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: -0.35
• LOG S: -2.96
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 6