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

• ChemBase ID: 542514
• Molecular Formular: C23H24FN5
• Molecular Mass: 389.4685632
• Monoisotopic Mass: 389.20157401
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCc1c(n(nc1)C)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCc1cnn(c1C)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H24FN5/c1-16-4-10-22(11-5-16)29-15-20(13-25-12-19-14-26-28(3)17(19)2)23(27-29)18-6-8-21(24)9-7-18/h4-11,14-15,25H,12-13H2,1-3H3
• InChIKey: NBBQEKZYSLSPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8809795
• LogD (pH = 7.4): 3.5657806
• Log P: 4.658507
• Molar Refractivity: 126.3552 cm^3
• Polarizability: 44.92136 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -6.5
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6