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

• ChemBase ID: 859122
• Molecular Formular: C14H17FN4O3S
• Molecular Mass: 340.3731832
• Monoisotopic Mass: 340.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(Cc2[nH]nc(c2)C)C)c(cc1)F)N
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C14H17FN4O3S/c1-8(5-10-6-9(2)18-19-10)17-14(20)12-7-11(23(16,21)22)3-4-13(12)15/h3-4,6-8H,5H2,1-2H3,(H,17,20)(H,18,19)(H2,16,21,22)
• InChIKey: FJXBNGHPIQDMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551503
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3514987
• LogD (pH = 7.4): 0.3501374
• Log P: 0.35285804
• Molar Refractivity: 84.4606 cm^3
• Polarizability: 31.936758 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: 0.45
• LOG S: -2.07
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5