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

• ChemBase ID: 421257
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(c1cc(n2nc3c(c2)CCC3)cc(C(=O)O)c1)NC1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)n1nc2c(c1)CCC2
• InChI: InChI=1S/C18H21N3O4S/c22-18(23)13-8-15(21-11-12-4-3-7-17(12)19-21)10-16(9-13)26(24,25)20-14-5-1-2-6-14/h8-11,14,20H,1-7H2,(H,22,23)
• InChIKey: IEFZUCSPEVTUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6342335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8968783
• LogD (pH = 7.4): -0.55744976
• Log P: 2.6014905
• Molar Refractivity: 97.6011 cm^3
• Polarizability: 38.166145 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: 3.56
• LOG S: -4.98
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4