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

• ChemBase ID: 585689
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1(CC(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)nccc1C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)Cn1nccc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-8-15(2)10-17(9-14)11-21-6-7-22(12-18(21)24)19(25)13-23-16(3)4-5-20-23/h4-5,8-10H,6-7,11-13H2,1-3H3
• InChIKey: IPKPIBPEKVUWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.414701
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.416921
• LogD (pH = 7.4): 1.4172398
• Log P: 1.4172438
• Molar Refractivity: 108.2375 cm^3
• Polarizability: 36.603264 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: 2.06
• LOG S: -3.44
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4