3-benzyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase ID: 573945
• Molecular Formular: C16H15F3N4O2
• Molecular Mass: 352.3111096
• Monoisotopic Mass: 352.1147104
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C16H15F3N4O2/c17-16(18,19)13-9-11(21-22-13)15(25)23-7-6-20-14(24)12(23)8-10-4-2-1-3-5-10/h1-5,9,12H,6-8H2,(H,20,24)(H,21,22)
• InChIKey: KVAQVJAXSORKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperazin-2-one
• Synonyms: 3-benzyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.32468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7067705
• LogD (pH = 7.4): 1.6598598
• Log P: 1.7074046
• Molar Refractivity: 84.0438 cm^3
• Polarizability: 30.514948 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: -0.14
• LOG S: -2.96
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4