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

• ChemBase编号: 396961
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCCn1nnc(c1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCCn1nnc(c1)C)c1ccccc1
• InChI: InChI=1S/C17H21N7O2/c1-3-23-16(14-7-5-4-6-8-14)20-24(17(23)26)12-15(25)18-9-10-22-11-13(2)19-21-22/h4-8,11H,3,9-10,12H2,1-2H3,(H,18,25)
• InChIKey: XOTWEITVGIJXMQ-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-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]acetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.912032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9732626
• LogD (pH = 7.4): 0.97326803
• Log P: 0.97326815
• 摩尔折射率: 107.1225 cm^3
• 极化性: 35.94326 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.5
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 7