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

• ChemBase编号: 529025
• 分子式: C12H14Cl2N4O2S
• 平均质量: 349.23616
• 单一同位素质量: 348.02145207
• SMILES: c1(n(nc(n1)C)c1cc(c(cc1)Cl)Cl)C(NS(=O)(=O)C)C
• Canonical SMILES: Cc1nn(c(n1)C(NS(=O)(=O)C)C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H14Cl2N4O2S/c1-7(17-21(3,19)20)12-15-8(2)16-18(12)9-4-5-10(13)11(14)6-9/h4-7,17H,1-3H3
• InChIKey: YMJMVXYIVVEJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.307638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2941966
• LogD (pH = 7.4): 2.2937253
• Log P: 2.2942162
• 摩尔折射率: 83.1669 cm^3
• 极化性: 32.990845 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3
• 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: 3