4-[1-(2-fluoro-5-sulfamoylphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 553467
• 分子式: C16H14FN5O3S
• 平均质量: 375.3774632
• 单一同位素质量: 375.08013855
• SMILES: n1(nc(nc1C)c1ccc(C(=O)N)cc1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Fc1ccc(cc1n1nc(nc1C)c1ccc(cc1)C(=O)N)S(=O)(=O)N
• InChI: InChI=1S/C16H14FN5O3S/c1-9-20-16(11-4-2-10(3-5-11)15(18)23)21-22(9)14-8-12(26(19,24)25)6-7-13(14)17/h2-8H,1H3,(H2,18,23)(H2,19,24,25)
• InChIKey: MBCSEVMOFSZSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluoro-5-sulfamoylphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-(2-fluoro-5-sulfamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]benzamide
• 别名: 4-{1-[5-(aminosulfonyl)-2-fluorophenyl]-5-methyl-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 9.751035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4830213
• LogD (pH = 7.4): 1.4813313
• Log P: 1.4830964
• 摩尔折射率: 104.8983 cm^3
• 极化性: 36.406197 Å^3
• 极化表面积: 133.96 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: 2
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 133.96 Å^2
• 可自由旋转的化学键: 4