N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 320897
• Molecular Formular: C15H19FN4O3S
• Molecular Mass: 354.3997632
• Monoisotopic Mass: 354.11618971
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C15H19FN4O3S/c1-4-20-10(3)13(9(2)19-20)8-18-15(21)12-7-11(24(17,22)23)5-6-14(12)16/h5-7H,4,8H2,1-3H3,(H,18,21)(H2,17,22,23)
• InChIKey: LEBRWABFVJQRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6343884
• LogD (pH = 7.4): 0.63363624
• Log P: 0.6363675
• Molar Refractivity: 100.4132 cm^3
• Polarizability: 33.60735 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: 1.02
• LOG S: -2.65
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5