3-benzyl-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase ID: 465626
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-2-6-14-12-15(21-20-14)18(24)22-10-9-19-17(23)16(22)11-13-7-4-3-5-8-13/h3-5,7-8,12,16H,2,6,9-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: UKKOUTPEBKRBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(5-propyl-2H-pyrazole-3-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.754425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7200376
• LogD (pH = 7.4): 1.7183099
• Log P: 1.7201805
• Molar Refractivity: 92.2615 cm^3
• Polarizability: 34.711613 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.08
• LOG S: -2.82
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5