[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 500466
• Molecular Formular: C23H24FN5O
• Molecular Mass: 405.4679632
• Monoisotopic Mass: 405.19648863
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1c(n(nc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCc1cnn(c1C)C
• InChI: InChI=1S/C23H24FN5O/c1-16-18(14-26-28(16)2)12-25-13-19-15-29(21-7-9-22(30-3)10-8-21)27-23(19)17-5-4-6-20(24)11-17/h4-11,14-15,25H,12-13H2,1-3H3
• InChIKey: WLENYWLWNAQXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(1,5-dimethylpyrazol-4-yl)methyl]({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl})amine
• Synonyms: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.210164
• LogD (pH = 7.4): 2.8950696
• Log P: 3.9874141
• Molar Refractivity: 127.7772 cm^3
• Polarizability: 45.656776 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.25
• LOG S: -5.53
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 6