2-fluoro-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 611787
• 分子式: C17H15FN4O3S
• 平均质量: 374.3894032
• 单一同位素质量: 374.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc(n3nccc3)ccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H15FN4O3S/c18-16-6-5-14(26(19,24)25)10-15(16)17(23)20-11-12-3-1-4-13(9-12)22-8-2-7-21-22/h1-10H,11H2,(H,20,23)(H2,19,24,25)
• InChIKey: XBMKKRVANKCAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{[3-(pyrazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[3-(1H-pyrazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.5512085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6064951
• LogD (pH = 7.4): 1.60388
• Log P: 1.6065865
• 摩尔折射率: 95.3817 cm^3
• 极化性: 36.663727 Å^3
• 极化表面积: 107.08 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.22
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5