{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-methoxy-4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 686805
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(CNCc2c[nH]nc2c2ccc(cc2)F)ccc1OC(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-14(2)27-19-9-4-15(10-20(19)26-3)11-23-12-17-13-24-25-21(17)16-5-7-18(22)8-6-16/h4-10,13-14,23H,11-12H2,1-3H3,(H,24,25)
• InChIKey: TZGAWCZGIKFTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-methoxy-4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(4-isopropoxy-3-methoxyphenyl)methyl]amine
• Synonyms: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(4-isopropoxy-3-methoxybenzyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2450058
• LogD (pH = 7.4): 2.8233192
• Log P: 4.19407
• Molar Refractivity: 104.6804 cm^3
• Polarizability: 41.24926 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