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

• ChemBase编号: 598250
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCS(=O)(=O)NC)CCc1ccccc1
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C16H23N5O4S/c1-13-19-21(12-15(22)18-9-11-26(24,25)17-2)16(23)20(13)10-8-14-6-4-3-5-7-14/h3-7,17H,8-12H2,1-2H3,(H,18,22)
• InChIKey: NJNRFONXSGTLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[2-(methylsulfamoyl)ethyl]acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[2-(methylsulfamoyl)ethyl]acetamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.692795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5355646
• LogD (pH = 7.4): -0.535584
• Log P: -0.53556436
• 摩尔折射率: 96.2485 cm^3
• 极化性: 37.705627 Å^3
• 极化表面积: 111.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.75
• 极化表面积: 115.09 Å^2
• 可自由旋转的化学键: 8