2-[5-(1,1-dioxo-1λ6-thian-4-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 385295
• 分子式: C15H17FN4O3S
• 平均质量: 352.3838832
• 单一同位素质量: 352.10053964
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCS(=O)(=O)CC1)c1cc(F)ccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCS(=O)(=O)CC1)c1cccc(c1)F
• InChI: InChI=1S/C15H17FN4O3S/c16-11-2-1-3-12(8-11)20-15(18-14(19-20)9-13(17)21)10-4-6-24(22,23)7-5-10/h1-3,8,10H,4-7,9H2,(H2,17,21)
• InChIKey: XVMLBHWAKKGEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1,1-dioxo-1λ^6-thian-4-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1,1-dioxo-1λ^6-thian-4-yl)-1-(3-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.848147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54133964
• LogD (pH = 7.4): 0.5413488
• Log P: 0.54134893
• 摩尔折射率: 87.1468 cm^3
• 极化性: 33.83445 Å^3
• 极化表面积: 107.94 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.91
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4