1-(2-methoxyphenyl)-4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 672873
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(C(=O)N2CC(=O)N(c3c(OC)cccc3)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-28-18-10-6-5-9-17(18)25-12-11-24(14-19(25)26)21(27)16-13-22-23-20(16)15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,22,23)
• InChIKey: UNGNDCXPUHVLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.24

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.753865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.055624
• LogD (pH = 7.4): 2.055462
• Log P: 2.055653
• Molar Refractivity: 105.3534 cm^3
• Polarizability: 40.86877 Å^3
• Polar Surface Area: 78.53 Å^2