1-(4-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 469892
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: n1(nc(c(c1)CN1CCN(C(=O)C)CC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN1CCN(CC1)C(=O)C)c1ccccc1F
• InChI: InChI=1S/C23H25FN4O2/c1-17(29)27-13-11-26(12-14-27)15-19-16-28(22-6-4-3-5-21(22)24)25-23(19)18-7-9-20(30-2)10-8-18/h3-10,16H,11-15H2,1-2H3
• InChIKey: AQGWNZAWLOSFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)ethanone
• Synonyms: 1-acetyl-4-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7172095
• LogD (pH = 7.4): 2.9825852
• Log P: 3.0925813
• Molar Refractivity: 114.7275 cm^3
• Polarizability: 45.419327 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.63
• LOG S: -2.95
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4