4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase ID: 340647
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)CN(C(=O)CCc2c([nH]nc2C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N4O2/c1-13-6-4-5-7-17(13)23-11-10-22(12-19(23)25)18(24)9-8-16-14(2)20-21-15(16)3/h4-7H,8-12H2,1-3H3,(H,20,21)
• InChIKey: OLTAPCSXQHLZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(2-methylphenyl)piperazin-2-one
• Synonyms: 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(2-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4459088
• LogD (pH = 7.4): 1.4492922
• Log P: 1.4493355
• Molar Refractivity: 97.5608 cm^3
• Polarizability: 36.590492 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.53
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4