3-benzyl-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazin-2-one

• ChemBase ID: 544274
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(C(=O)NCC1)Cc1ccccc1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H22N4O2/c23-17(8-4-7-15-12-20-21-13-15)22-10-9-19-18(24)16(22)11-14-5-2-1-3-6-14/h1-3,5-6,12-13,16H,4,7-11H2,(H,19,24)(H,20,21)
• InChIKey: SNHWLTWVBDBVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3928636
• LogD (pH = 7.4): 1.3930054
• Log P: 1.3930074
• Molar Refractivity: 91.818 cm^3
• Polarizability: 34.9962 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.52
• LOG S: -2.02
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6