N-{2-[1-(2,5-dichlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 699256
• 分子式: C12H14Cl2N4O2S
• 平均质量: 349.23616
• 单一同位素质量: 348.02145207
• SMILES: n1(c(nc(n1)C)CCNS(=O)(=O)C)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1CCNS(=O)(=O)C)C)Cl
• InChI: InChI=1S/C12H14Cl2N4O2S/c1-8-16-12(5-6-15-21(2,19)20)18(17-8)11-7-9(13)3-4-10(11)14/h3-4,7,15H,5-6H2,1-2H3
• InChIKey: LPLWJQNQDGOQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2,5-dichlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-{2-[1-(2,5-dichlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.221048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9604679
• LogD (pH = 7.4): 1.9604403
• Log P: 1.9605006
• 摩尔折射率: 83.3724 cm^3
• 极化性: 32.98368 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.68
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4