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

• ChemBase编号: 628571
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1nc2n(c1)cccc2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1nc2n(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C20H20N6O2/c1-2-25-19(15-8-4-3-5-9-15)23-26(20(25)28)14-18(27)21-12-16-13-24-11-7-6-10-17(24)22-16/h3-11,13H,2,12,14H2,1H3,(H,21,27)
• InChIKey: DSHAENNXNZQQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-oxo-3-phenyl-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-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}acetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-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: 13.434761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0495787
• LogD (pH = 7.4): 1.5713387
• Log P: 1.5854415
• 摩尔折射率: 105.1504 cm^3
• 极化性: 39.31955 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: 0.16
• LOG S: -3.39
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 6