4-(1-methyl-1H-pyrazole-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 728773
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(nn(cc1)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C16H18N4O2/c1-12-3-5-13(6-4-12)20-10-9-19(11-15(20)21)16(22)14-7-8-18(2)17-14/h3-8H,9-11H2,1-2H3
• InChIKey: AZWOKPOJMSYSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazole-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methylphenyl)-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one
• Synonyms: 1-(4-methylphenyl)-4-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.293123
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.203195
• LogD (pH = 7.4): 1.2031963
• Log P: 1.2031963
• Molar Refractivity: 94.0112 cm^3
• Polarizability: 30.952866 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: -0.63
• LOG S: -2.15