4-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-fluorophenyl)piperazin-2-one

• ChemBase ID: 584013
• Molecular Formular: C16H17FN4O2
• Molecular Mass: 316.3301832
• Monoisotopic Mass: 316.13355402
• SMILES: N1(C(=O)c2cn(nc2)CC)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O2/c1-2-20-10-12(9-19-20)16(23)21-7-6-18-15(22)14(21)11-4-3-5-13(17)8-11/h3-5,8-10,14H,2,6-7H2,1H3,(H,18,22)
• InChIKey: LXZLMVMBFXMJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1-ethylpyrazole-4-carbonyl)-3-(3-fluorophenyl)piperazin-2-one
• Synonyms: 4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(3-fluorophenyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.952402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85821664
• LogD (pH = 7.4): 0.85822815
• Log P: 0.8582294
• Molar Refractivity: 93.9906 cm^3
• Polarizability: 30.75741 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: -0.89
• LOG S: -2.06