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

• ChemBase ID: 520629
• Molecular Formular: C24H26FN5
• Molecular Mass: 403.4951432
• Monoisotopic Mass: 403.21722408
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNC(c1c(n(nc1)C)C)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNC(c1cnn(c1C)C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H26FN5/c1-16-5-11-22(12-6-16)30-15-20(24(28-30)19-7-9-21(25)10-8-19)13-26-17(2)23-14-27-29(4)18(23)3/h5-12,14-15,17,26H,13H2,1-4H3
• InChIKey: MBDOYHYQUXBBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2509649
• LogD (pH = 7.4): 3.9151623
• Log P: 5.075082
• Molar Refractivity: 130.774 cm^3
• Polarizability: 46.76661 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -6.78
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 6