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

• ChemBase ID: 691226
• Molecular Formular: C21H23ClFN3O
• Molecular Mass: 387.8782232
• Monoisotopic Mass: 387.15136827
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(CCOC)CC
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)CC
• InChI: InChI=1S/C21H23ClFN3O/c1-3-25(12-13-27-2)14-16-15-26(18-10-8-17(23)9-11-18)24-21(16)19-6-4-5-7-20(19)22/h4-11,15H,3,12-14H2,1-2H3
• InChIKey: BGBUTEUEYFVVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(ethyl)(2-methoxyethyl)amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(ethyl)(2-methoxyethyl)amine
• Synonyms: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-ethyl-2-methoxyethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0658648
• LogD (pH = 7.4): 3.7716825
• Log P: 5.090116
• Molar Refractivity: 108.5399 cm^3
• Polarizability: 43.147552 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.03
• LOG S: -4.46
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8