{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase ID: 569930
• Molecular Formular: C22H20ClFN4O
• Molecular Mass: 410.8718032
• Monoisotopic Mass: 410.13096718
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)Cc1onc(c1)C
• InChI: InChI=1S/C22H20ClFN4O/c1-15-11-19(29-26-15)14-27(2)12-16-13-28(18-9-7-17(24)8-10-18)25-22(16)20-5-3-4-6-21(20)23/h3-11,13H,12,14H2,1-2H3
• InChIKey: LFRFZRCIBFTEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• Synonyms: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0070727
• LogD (pH = 7.4): 4.6098604
• Log P: 4.9206734
• Molar Refractivity: 113.2714 cm^3
• Polarizability: 44.26042 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.65
• LOG S: -5.46
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6