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

• ChemBase ID: 681764
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• 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/C21H26N4O3/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/h5-6,9-10,13,15H,2-4,7-8,11-12,14H2,1H3,(H,22,23)
• InChIKey: CQLAPFAVMJUGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.142973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2673392
• LogD (pH = 7.4): 2.2673705
• Log P: 2.2674496
• Molar Refractivity: 106.3829 cm^3
• Polarizability: 40.184254 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -4.07
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4