2-fluoro-5-sulfamoyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 444329
• 分子式: C16H14FN5O3S
• 平均质量: 375.3774632
• 单一同位素质量: 375.08013855
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c(n3ncnc3)cccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C16H14FN5O3S/c17-14-6-5-12(26(18,24)25)7-13(14)16(23)20-8-11-3-1-2-4-15(11)22-10-19-9-21-22/h1-7,9-10H,8H2,(H,20,23)(H2,18,24,25)
• InChIKey: UIXIDLUNVHPNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-sulfamoyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 2-fluoro-5-sulfamoyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9199354
• LogD (pH = 7.4): 0.9173596
• Log P: 0.9200669
• 摩尔折射率: 94.5558 cm^3
• 极化性: 35.82483 Å^3
• 极化表面积: 119.97 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 5