1-(benzenesulfonyl)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazine

• ChemBase ID: 538478
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H20N4O3S/c22-17(16-14-7-4-8-15(14)18-19-16)20-9-11-21(12-10-20)25(23,24)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,18,19)
• InChIKey: AEYWQLZBLDGVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazine
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazine
• Synonyms: 3-{[4-(phenylsulfonyl)-1-piperazinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4166267
• LogD (pH = 7.4): 1.4166304
• Log P: 1.4166306
• Molar Refractivity: 95.2292 cm^3
• Polarizability: 36.181946 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.37
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2