{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine

• ChemBase ID: 863373
• Molecular Formular: C20H20F3N3O
• Molecular Mass: 375.3875096
• Monoisotopic Mass: 375.15584694
• SMILES: c1(c(c[nH]n1)CNCc1ccc(OC(F)(F)F)cc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)c1n[nH]cc1CNCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C20H20F3N3O/c1-13-3-6-16(9-14(13)2)19-17(12-25-26-19)11-24-10-15-4-7-18(8-5-15)27-20(21,22)23/h3-9,12,24H,10-11H2,1-2H3,(H,25,26)
• InChIKey: LLFUXPANQIOCIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine
• IUPAC Traditional name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}({[4-(trifluoromethoxy)phenyl]methyl})amine
• Synonyms: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[4-(trifluoromethoxy)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5103655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0615757
• LogD (pH = 7.4): 4.5977883
• Log P: 6.051282
• Molar Refractivity: 95.5229 cm^3
• Polarizability: 38.021557 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.54
• LOG S: -4.6
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 6