{[2-(difluoromethoxy)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase ID: 481468
• Molecular Formular: C20H20F3N3O
• Molecular Mass: 375.3875096
• Monoisotopic Mass: 375.15584694
• SMILES: n1(c(c(cn1)C(NCc1c(OC(F)F)cccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: FC(Oc1ccccc1CNC(c1cnn(c1C)c1cccc(c1)F)C)F
• InChI: InChI=1S/C20H20F3N3O/c1-13(24-11-15-6-3-4-9-19(15)27-20(22)23)18-12-25-26(14(18)2)17-8-5-7-16(21)10-17/h3-10,12-13,20,24H,11H2,1-2H3
• InChIKey: QDXSOFZZDLCWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(difluoromethoxy)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC Traditional name: {[2-(difluoromethoxy)phenyl]methyl}({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• Synonyms: N-[2-(difluoromethoxy)benzyl]-1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3875675
• LogD (pH = 7.4): 4.1219664
• Log P: 4.8698115
• Molar Refractivity: 98.5373 cm^3
• Polarizability: 37.401993 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -5.83
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7