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

• ChemBase ID: 524951
• Molecular Formular: C21H18ClFN4O
• Molecular Mass: 396.8452232
• Monoisotopic Mass: 396.11531712
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)Cc1ccon1
• InChI: InChI=1S/C21H18ClFN4O/c1-26(14-17-10-11-28-25-17)12-15-13-27(18-8-6-16(23)7-9-18)24-21(15)19-4-2-3-5-20(19)22/h2-11,13H,12,14H2,1H3
• InChIKey: LTTHKQABSFMUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7411635
• LogD (pH = 7.4): 4.874385
• Log P: 4.9507737
• Molar Refractivity: 108.2802 cm^3
• Polarizability: 42.498756 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: 4.38
• LOG S: -4.72
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6