N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-fluoro-N-methyl-5-sulfamoylbenzamide

• ChemBase ID: 607078
• Molecular Formular: C15H17FN4O3S
• Molecular Mass: 352.3838832
• Monoisotopic Mass: 352.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n[nH]c3c2CCC3)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H17FN4O3S/c1-20(8-14-10-3-2-4-13(10)18-19-14)15(21)11-7-9(24(17,22)23)5-6-12(11)16/h5-7H,2-4,8H2,1H3,(H,18,19)(H2,17,22,23)
• InChIKey: YVVDQNMTMVSHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-fluoro-N-methyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-fluoro-N-methyl-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90173334
• LogD (pH = 7.4): 0.8991614
• Log P: 0.90187913
• Molar Refractivity: 87.9946 cm^3
• Polarizability: 32.97887 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.17
• LOG S: -2.93
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 4