{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine

• ChemBase ID: 482676
• Molecular Formular: C26H24N6O
• Molecular Mass: 436.50836
• Monoisotopic Mass: 436.20115942
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCc1ccc(n2ncnc2)cc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCc1ccc(cc1)n1ncnc1)c1ccccc1
• InChI: InChI=1S/C26H24N6O/c1-33-25-9-5-6-21(14-25)26-22(17-31(30-26)23-7-3-2-4-8-23)16-27-15-20-10-12-24(13-11-20)32-19-28-18-29-32/h2-14,17-19,27H,15-16H2,1H3
• InChIKey: FYCQDFHNBFFMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}({[4-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• Synonyms: 1-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5927651
• LogD (pH = 7.4): 3.0855157
• Log P: 4.6165895
• Molar Refractivity: 131.0435 cm^3
• Polarizability: 51.957344 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.07
• LOG S: -5.89
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 7