4-fluoro-3-[3-methyl-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 821932
• 分子式: C16H17FN6O2S
• 平均质量: 376.4085832
• 单一同位素质量: 376.11177303
• SMILES: n1(c(nc(n1)C)c1c(ncnc1)CCC)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CCCc1ncncc1c1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C16H17FN6O2S/c1-3-4-14-12(8-19-9-20-14)16-21-10(2)22-23(16)15-7-11(26(18,24)25)5-6-13(15)17/h5-9H,3-4H2,1-2H3,(H2,18,24,25)
• InChIKey: MEKKFRXANPVESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[3-methyl-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-[3-methyl-5-(4-propylpyrimidin-5-yl)-1,2,4-triazol-1-yl]benzenesulfonamide
• 别名: 4-fluoro-3-[3-methyl-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.747064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9615666
• LogD (pH = 7.4): 1.9598523
• Log P: 1.9616333
• 摩尔折射率: 106.1778 cm^3
• 极化性: 37.216778 Å^3
• 极化表面积: 116.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.61
• 极化表面积: 116.65 Å^2
• 可自由旋转的化学键: 5