{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase ID: 494747
• Molecular Formular: C23H22FN5
• Molecular Mass: 387.4526832
• Monoisotopic Mass: 387.18592395
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCc1ncc(nc1)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCc1ncc(nc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H22FN5/c1-16-3-9-22(10-4-16)29-15-19(12-25-13-21-14-26-17(2)11-27-21)23(28-29)18-5-7-20(24)8-6-18/h3-11,14-15,25H,12-13H2,1-2H3
• InChIKey: MYYOZMGHPIRHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• Synonyms: 1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-pyrazinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.4742987
• Log P: 3.8085825
• Molar Refractivity: 112.0576 cm^3
• Polarizability: 44.564587 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.861551

供应商提供(Chembridge)

• Log P: 3.25
• LOG S: -6.21
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1