4-fluoro-3-{5-[1-hydroxy-3-(methylsulfanyl)propyl]-3-methyl-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide

• ChemBase编号: 480965
• 分子式: C13H17FN4O3S2
• 平均质量: 360.4274832
• 单一同位素质量: 360.07261064
• SMILES: n1(c(nc(n1)C)C(CCSC)O)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CSCCC(c1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C)O
• InChI: InChI=1S/C13H17FN4O3S2/c1-8-16-13(12(19)5-6-22-2)18(17-8)11-7-9(23(15,20)21)3-4-10(11)14/h3-4,7,12,19H,5-6H2,1-2H3,(H2,15,20,21)
• InChIKey: SWWHJQRELZMBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-{5-[1-hydroxy-3-(methylsulfanyl)propyl]-3-methyl-1H-1,2,4-triazol-1-yl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-{5-[1-hydroxy-3-(methylsulfanyl)propyl]-3-methyl-1,2,4-triazol-1-yl}benzenesulfonamide
• 别名: 4-fluoro-3-{5-[1-hydroxy-3-(methylthio)propyl]-3-methyl-1H-1,2,4-triazol-1-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.747357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1990606
• LogD (pH = 7.4): 1.1973106
• Log P: 1.19909
• 摩尔折射率: 88.318 cm^3
• 极化性: 34.38984 Å^3
• 极化表面积: 111.1 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: 0.86
• LOG S: -2.56
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 6