4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one

• ChemBase ID: 359898
• Molecular Formular: C17H20ClFN4O
• Molecular Mass: 350.8183032
• Monoisotopic Mass: 350.13096718
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: CCc1nn(c(c1CN1CCNC(=O)C1c1cccc(c1)F)Cl)C
• InChI: InChI=1S/C17H20ClFN4O/c1-3-14-13(16(18)22(2)21-14)10-23-8-7-20-17(24)15(23)11-5-4-6-12(19)9-11/h4-6,9,15H,3,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: RBYMAESMGJPQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one
• Synonyms: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.586039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2657492
• LogD (pH = 7.4): 2.2953908
• Log P: 2.295787
• Molar Refractivity: 102.9372 cm^3
• Polarizability: 34.917564 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.37
• LOG S: -2.93
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4