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

• ChemBase ID: 760417
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: n1(nc(c(c1)CN1CCN(CC1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN1CCN(CC1)C)c1ccccc1F
• InChI: InChI=1S/C22H25FN4O/c1-25-11-13-26(14-12-25)15-18-16-27(21-6-4-3-5-20(21)23)24-22(18)17-7-9-19(28-2)10-8-17/h3-10,16H,11-15H2,1-2H3
• InChIKey: NPYSWGHMDJBKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}-4-methylpiperazine
• Synonyms: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1300913
• LogD (pH = 7.4): 2.9012392
• Log P: 3.8656871
• Molar Refractivity: 110.4563 cm^3
• Polarizability: 43.919907 Å^3
• Polar Surface Area: 33.53 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: 4.49
• LOG S: -2.54
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4