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

• ChemBase ID: 690271
• Molecular Formular: C22H20ClFN4O
• Molecular Mass: 410.8718032
• Monoisotopic Mass: 410.13096718
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1onc(c1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCc1noc(c1)CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H20ClFN4O/c1-2-17-11-19(29-27-17)13-25-12-15-14-28(18-9-7-16(24)8-10-18)26-22(15)20-5-3-4-6-21(20)23/h3-11,14,25H,2,12-13H2,1H3
• InChIKey: AOCPCQGOAQOFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3602421
• LogD (pH = 7.4): 4.9416947
• Log P: 5.238161
• Molar Refractivity: 112.6036 cm^3
• Polarizability: 44.2601 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.11
• LOG S: -6.16
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 6