2-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5-sulfamoylbenzamide

• ChemBase编号: 364416
• 分子式: C14H12FN5O3S
• 平均质量: 349.3401832
• 单一同位素质量: 349.06448849
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c3n(nc2)cccn3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1cnn2c1nccc2
• InChI: InChI=1S/C14H12FN5O3S/c15-12-3-2-10(24(16,22)23)6-11(12)14(21)18-7-9-8-19-20-5-1-4-17-13(9)20/h1-6,8H,7H2,(H,18,21)(H2,16,22,23)
• InChIKey: XGSLAVSPWQDRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.19778667
• Log P: 0.20049481
• 摩尔折射率: 94.7356 cm^3
• 极化性: 31.782248 Å^3
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.550867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2004419

Provided by Chembridge

• Log P: -0.29
• LOG S: -2.81
• 极化表面积: 119.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2