1-(2-chlorophenyl)-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazin-2-one

• ChemBase ID: 850677
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: N1(C(=O)CN(C(=O)C(n2nccc2)CC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCC(C(=O)N1CCN(C(=O)C1)c1ccccc1Cl)n1cccn1
• InChI: InChI=1S/C17H19ClN4O2/c1-2-14(22-9-5-8-19-22)17(24)20-10-11-21(16(23)12-20)15-7-4-3-6-13(15)18/h3-9,14H,2,10-12H2,1H3
• InChIKey: BXOKYEAIEWRURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-[2-(pyrazol-1-yl)butanoyl]piperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-[2-(1H-pyrazol-1-yl)butanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.269004
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8195518
• LogD (pH = 7.4): 1.8196551
• Log P: 1.8196564
• Molar Refractivity: 101.9931 cm^3
• Polarizability: 35.058086 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -3.69
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4