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

• ChemBase ID: 504351
• Molecular Formular: C16H21FN4O3S
• Molecular Mass: 368.4263432
• Monoisotopic Mass: 368.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cn(nc2)C)CC(C)C)c(cc1)F)N
• Canonical SMILES: CC(CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H21FN4O3S/c1-11(2)8-21(10-12-7-19-20(3)9-12)16(22)14-6-13(25(18,23)24)4-5-15(14)17/h4-7,9,11H,8,10H2,1-3H3,(H2,18,23,24)
• InChIKey: IQKCAPWXKCAFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.54927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4164926
• LogD (pH = 7.4): 1.4138885
• Log P: 1.4166073
• Molar Refractivity: 104.5643 cm^3
• Polarizability: 35.58051 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.03
• LOG S: -3.17
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 6