2-[1-(2,5-dichlorophenyl)-5-(methanesulfonamidomethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 779454
• 分子式: C12H13Cl2N5O3S
• 平均质量: 378.23432
• 单一同位素质量: 377.01161566
• SMILES: n1(c(nc(n1)CC(=O)N)CNS(=O)(=O)C)c1cc(ccc1Cl)Cl
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CNS(=O)(=O)C)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C12H13Cl2N5O3S/c1-23(21,22)16-6-12-17-11(5-10(15)20)18-19(12)9-4-7(13)2-3-8(9)14/h2-4,16H,5-6H2,1H3,(H2,15,20)
• InChIKey: PPIQNEJSWYSNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,5-dichlorophenyl)-5-(methanesulfonamidomethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,5-dichlorophenyl)-5-(methanesulfonamidomethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-(1-(2,5-dichlorophenyl)-5-{[(methylsulfonyl)amino]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.047578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8102501
• LogD (pH = 7.4): 0.80937356
• Log P: 0.81026596
• 摩尔折射率: 86.8393 cm^3
• 极化性: 34.363083 Å^3
• 极化表面积: 119.97 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.48
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 5