1-(3-chlorophenyl)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-2-one

• ChemBase ID: 390990
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H17ClN4O2/c18-11-3-1-4-12(9-11)22-8-7-21(10-15(22)23)17(24)16-13-5-2-6-14(13)19-20-16/h1,3-4,9H,2,5-8,10H2,(H,19,20)
• InChIKey: MSTNEDOYFBOGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.941919
• LogD (pH = 7.4): 1.9419225
• Log P: 1.9419228
• Molar Refractivity: 91.4715 cm^3
• Polarizability: 33.980225 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.91
• LOG S: -2.49
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2