3-{2H,4H,5H,6H-cyclopenta[c]pyrazol-2-yl}-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 573872
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(c1cc(n2nc3c(c2)CCC3)cc(C(=O)O)c1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(cc(c1)C(=O)O)n1nc2c(c1)CCC2)C
• InChI: InChI=1S/C16H19N3O4S/c1-10(2)18-24(22,23)14-7-12(16(20)21)6-13(8-14)19-9-11-4-3-5-15(11)17-19/h6-10,18H,3-5H2,1-2H3,(H,20,21)
• InChIKey: YFEMPJKXOXZULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2H,4H,5H,6H-cyclopenta[c]pyrazol-2-yl}-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-{4H,5H,6H-cyclopenta[c]pyrazol-2-yl}-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 3-(5,6-dihydrocyclopenta[c]pyrazol-2(4H)-yl)-5-[(isopropylamino)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6342432
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31557143
• LogD (pH = 7.4): -1.1387615
• Log P: 2.0201778
• Molar Refractivity: 90.3553 cm^3
• Polarizability: 35.217365 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.95
• LOG S: -4.27
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4