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

• ChemBase ID: 458288
• Molecular Formular: C21H23ClFN3O2
• Molecular Mass: 403.8776232
• Monoisotopic Mass: 403.14628289
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCC(O)COCC)c1c(Cl)cccc1
• Canonical SMILES: CCOCC(CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)O
• InChI: InChI=1S/C21H23ClFN3O2/c1-2-28-14-18(27)12-24-11-15-13-26(17-9-7-16(23)8-10-17)25-21(15)19-5-3-4-6-20(19)22/h3-10,13,18,24,27H,2,11-12,14H2,1H3
• InChIKey: NCEGWFVOFNLAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(3-ethoxy-2-hydroxypropyl)amine
• IUPAC Traditional name: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(3-ethoxy-2-hydroxypropyl)amine
• Synonyms: 1-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-ethoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0263546
• LogD (pH = 7.4): 2.4780684
• Log P: 4.076733
• Molar Refractivity: 109.2077 cm^3
• Polarizability: 43.76157 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.9
• LOG S: -5.11
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 7