2-fluoro-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide

• ChemBase ID: 575195
• Molecular Formular: C17H15FN4O3S
• Molecular Mass: 374.3894032
• Monoisotopic Mass: 374.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ccc(n3nccc3)cc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H15FN4O3S/c18-16-7-6-14(26(19,24)25)10-15(16)17(23)20-11-12-2-4-13(5-3-12)22-9-1-8-21-22/h1-10H,11H2,(H,20,23)(H2,19,24,25)
• InChIKey: XZJVHHGZXRHAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{[4-(pyrazol-1-yl)phenyl]methyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[4-(1H-pyrazol-1-yl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.55127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6064951
• LogD (pH = 7.4): 1.6038804
• Log P: 1.6065865
• Molar Refractivity: 95.3817 cm^3
• Polarizability: 36.66347 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.22
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5