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

• ChemBase ID: 663482
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20-18(13-15-7-3-1-4-8-15)25(12-11-22-20)21(27)17-14-23-24-19(17)16-9-5-2-6-10-16/h1,3-4,7-8,14,16,18H,2,5-6,9-13H2,(H,22,26)(H,23,24)
• InChIKey: HVYVVESPASYPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.119914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7684667
• LogD (pH = 7.4): 2.7684937
• Log P: 2.768577
• Molar Refractivity: 104.3583 cm^3
• Polarizability: 39.50147 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -3.19
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4