{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 428135
• Molecular Formular: C22H17F4N3
• Molecular Mass: 399.3840928
• Monoisotopic Mass: 399.13586044
• SMILES: c1(c(c[nH]n1)CNCc1cc(C(F)(F)F)ccc1F)c1c2c(ccc1)cccc2
• Canonical SMILES: Fc1ccc(cc1CNCc1c[nH]nc1c1cccc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C22H17F4N3/c23-20-9-8-17(22(24,25)26)10-15(20)11-27-12-16-13-28-29-21(16)19-7-3-5-14-4-1-2-6-18(14)19/h1-10,13,27H,11-12H2,(H,28,29)
• InChIKey: LXHQXICIEZKQDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-fluoro-5-(trifluoromethyl)phenyl]methyl}({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: {[2-fluoro-5-(trifluoromethyl)phenyl]methyl}({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0662658
• LogD (pH = 7.4): 4.799509
• Log P: 5.6033545
• Molar Refractivity: 105.0105 cm^3
• Polarizability: 40.929436 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.76
• LOG S: -5.29
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5