2-[1-(3-chloro-4-fluorophenyl)-5-(2-methanesulfonamidoethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 656835
• 分子式: C13H15ClFN5O3S
• 平均质量: 375.8063032
• 单一同位素质量: 375.05681627
• SMILES: n1(c(nc(n1)CC(=O)N)CCNS(=O)(=O)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCNS(=O)(=O)C)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H15ClFN5O3S/c1-24(22,23)17-5-4-13-18-12(7-11(16)21)19-20(13)8-2-3-10(15)9(14)6-8/h2-3,6,17H,4-5,7H2,1H3,(H2,16,21)
• InChIKey: NGMDFPAUYSTDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-chloro-4-fluorophenyl)-5-(2-methanesulfonamidoethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-chloro-4-fluorophenyl)-5-(2-methanesulfonamidoethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-(1-(3-chloro-4-fluorophenyl)-5-{2-[(methylsulfonyl)amino]ethyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.211906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5838177
• LogD (pH = 7.4): 0.5837676
• Log P: 0.5838289
• 摩尔折射率: 86.9503 cm^3
• 极化性: 34.0325 Å^3
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.3
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 6