3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 356841
• Molecular Formular: C13H13F3N4O3S
• Molecular Mass: 362.3275296
• Monoisotopic Mass: 362.06604596
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NCC(F)(F)F
• InChI: InChI=1S/C13H13F3N4O3S/c14-13(15,16)8-17-12(21)9-2-1-3-11(6-9)24(22,23)19-7-10-4-5-18-20-10/h1-6,19H,7-8H2,(H,17,21)(H,18,20)
• InChIKey: WBPCMPDBUGOETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863998
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9424206
• LogD (pH = 7.4): 0.94117415
• Log P: 0.9424943
• Molar Refractivity: 80.3156 cm^3
• Polarizability: 29.939907 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -2.86
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6