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

• ChemBase ID: 795429
• Molecular Formular: C16H14F4N4O2
• Molecular Mass: 370.3015728
• Monoisotopic Mass: 370.10528859
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)cc(nn1C)C(F)(F)F
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H14F4N4O2/c1-23-11(8-12(22-23)16(18,19)20)15(26)24-6-5-21-14(25)13(24)9-3-2-4-10(17)7-9/h2-4,7-8,13H,5-6H2,1H3,(H,21,25)
• InChIKey: ASQCBVYXRWIEDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.510335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6851208
• LogD (pH = 7.4): 1.6850915
• Log P: 1.6851214
• Molar Refractivity: 94.7212 cm^3
• Polarizability: 30.290207 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.59
• LOG S: -2.71
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3