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

• ChemBase ID: 621211
• Molecular Formular: C17H15FN4O3S
• Molecular Mass: 374.3894032
• Monoisotopic Mass: 374.08488958
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc(n[nH]2)c2ccccc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C17H15FN4O3S/c18-15-7-6-13(26(19,24)25)9-14(15)17(23)20-10-12-8-16(22-21-12)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: UEDNYRDXYSHKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551121
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7778649
• LogD (pH = 7.4): 1.7753209
• Log P: 1.7780288
• Molar Refractivity: 95.3491 cm^3
• Polarizability: 37.31523 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.62
• LOG S: -3.31
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5