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

• ChemBase ID: 364416
• Molecular Formular: C14H12FN5O3S
• Molecular Mass: 349.3401832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.19778667
• Log P: 0.20049481
• Molar Refractivity: 94.7356 cm^3
• Polarizability: 31.782248 Å^3
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.550867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2004419

供应商提供(Chembridge)

• Log P: -0.29
• LOG S: -2.81
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2