1-(3,5-dimethylphenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-one

• ChemBase ID: 327632
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: N1(C(=O)CN(Cc2cn(nc2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O/c1-13-6-14(2)8-16(7-13)21-5-4-20(12-17(21)22)11-15-9-18-19(3)10-15/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: YIAQSDSIVPSNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-one
• Synonyms: 1-(3,5-dimethylphenyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.532242
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6667176
• LogD (pH = 7.4): 1.968576
• Log P: 1.9741718
• Molar Refractivity: 99.0953 cm^3
• Polarizability: 33.217094 Å^3
• Polar Surface Area: 41.37 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: 1.5
• LOG S: -2.66
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3