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

• ChemBase ID: 552477
• Molecular Formular: C17H18Cl2N4O
• Molecular Mass: 365.25702
• Monoisotopic Mass: 364.08576658
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1Cl)N1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18Cl2N4O/c18-13-5-4-11(10-14(13)19)22-6-8-23(9-7-22)17(24)16-12-2-1-3-15(12)20-21-16/h4-5,10H,1-3,6-9H2,(H,20,21)
• InChIKey: UVILSLBLGZBKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.679361
• LogD (pH = 7.4): 3.6793804
• Log P: 3.679381
• Molar Refractivity: 97.3161 cm^3
• Polarizability: 35.814045 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.76
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2