1-(4-methylphenyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]piperazin-2-one

• ChemBase ID: 593589
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCn1cccn1
• InChI: InChI=1S/C17H20N4O2/c1-14-3-5-15(6-4-14)21-12-11-19(13-17(21)23)16(22)7-10-20-9-2-8-18-20/h2-6,8-9H,7,10-13H2,1H3
• InChIKey: USUBKMXRDDCBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305992
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8746243
• LogD (pH = 7.4): 0.87475747
• Log P: 0.87475914
• Molar Refractivity: 97.911 cm^3
• Polarizability: 33.071045 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: 1.17
• LOG S: -2.48
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4