1-(3-chlorophenyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one

• ChemBase ID: 685437
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H19ClN4O2/c1-12(2)22-10-13(9-19-22)17(24)20-6-7-21(16(23)11-20)15-5-3-4-14(18)8-15/h3-5,8-10,12H,6-7,11H2,1-2H3
• InChIKey: XIEDWJKUWJKONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-(1-isopropylpyrazole-4-carbonyl)piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288565
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6813403
• LogD (pH = 7.4): 1.6813521
• Log P: 1.6813523
• Molar Refractivity: 103.3142 cm^3
• Polarizability: 34.76441 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.13
• LOG S: -2.69
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3