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

• ChemBase编号: 839247
• 分子式: C16H15FN4O2S
• 平均质量: 346.3793032
• 单一同位素质量: 346.08997496
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C16H15FN4O2S/c1-10-4-3-5-12(8-10)21-16(19-11(2)20-21)14-9-13(24(18,22)23)6-7-15(14)17/h3-9H,1-2H3,(H2,18,22,23)
• InChIKey: PGVJEUDYBWDQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.205188
• LogD (pH = 7.4): 3.2028298
• Log P: 3.2052307
• 摩尔折射率: 100.7353 cm^3
• 极化性: 35.268517 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.616906
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.17
• LOG S: -4.44
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4