[1-(3,4-dimethoxyphenyl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 684087
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-4-18(15-7-10-19(26-2)20(11-15)27-3)23-12-16-13-24-25-21(16)14-5-8-17(22)9-6-14/h5-11,13,18,23H,4,12H2,1-3H3,(H,24,25)
• InChIKey: JOYVVIQVBVVFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-dimethoxyphenyl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [1-(3,4-dimethoxyphenyl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-(3,4-dimethoxyphenyl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3060814
• LogD (pH = 7.4): 2.7522867
• Log P: 4.359784
• Molar Refractivity: 104.4558 cm^3
• Polarizability: 41.249096 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -3.66
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 8