2-fluoro-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 486049
• 分子式: C15H13FN6O3S
• 平均质量: 376.3655232
• 单一同位素质量: 376.07538753
• SMILES: n1(c(nnn1)CNC(=O)c1cc(S(=O)(=O)N)ccc1F)c1ccccc1
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H13FN6O3S/c16-13-7-6-11(26(17,24)25)8-12(13)15(23)18-9-14-19-20-21-22(14)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,23)(H2,17,24,25)
• InChIKey: PISDBLWDJKJZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.550522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6313245
• LogD (pH = 7.4): 0.62864876
• Log P: 0.6313588
• 摩尔折射率: 93.2819 cm^3
• 极化性: 35.014725 Å^3
• 极化表面积: 132.86 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: 2
• Log P: 0.85
• LOG S: -2.67
• 极化表面积: 132.86 Å^2
• 可自由旋转的化学键: 5