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

• ChemBase ID: 496217
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)CN(C(=O)CCCc2c[nH]nc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H22N4O2/c1-14-5-2-3-7-16(14)22-10-9-21(13-18(22)24)17(23)8-4-6-15-11-19-20-12-15/h2-3,5,7,11-12H,4,6,8-10,13H2,1H3,(H,19,20)
• InChIKey: ORDVBCFUNTXVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.275243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5628289
• LogD (pH = 7.4): 1.5629708
• Log P: 1.5629727
• Molar Refractivity: 92.4206 cm^3
• Polarizability: 34.90894 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.98
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5