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

• ChemBase ID: 355134
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CN(C(=O)CCc2c([nH]nc2C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N4O3/c1-13-15(14(2)21-20-13)8-9-18(24)22-10-11-23(19(25)12-22)16-6-4-5-7-17(16)26-3/h4-7H,8-12H2,1-3H3,(H,20,21)
• InChIKey: FQFRDUZEYREQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77481616
• LogD (pH = 7.4): 0.7781995
• Log P: 0.7782428
• Molar Refractivity: 98.9828 cm^3
• Polarizability: 37.361027 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.45
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5