{[3-(benzyloxy)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase ID: 603589
• Molecular Formular: C26H27N3O
• Molecular Mass: 397.51208
• Monoisotopic Mass: 397.2154125
• SMILES: n1(c(c(cn1)C(NCc1cc(OCc2ccccc2)ccc1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C26H27N3O/c1-20(26-18-28-29(21(26)2)24-13-7-4-8-14-24)27-17-23-12-9-15-25(16-23)30-19-22-10-5-3-6-11-22/h3-16,18,20,27H,17,19H2,1-2H3
• InChIKey: ALFHSBRLQQHFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(benzyloxy)phenyl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC Traditional name: {[3-(benzyloxy)phenyl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• Synonyms: N-[3-(benzyloxy)benzyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7218378
• LogD (pH = 7.4): 4.395913
• Log P: 5.5248246
• Molar Refractivity: 122.9246 cm^3
• Polarizability: 48.00818 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.94
• LOG S: -6.54
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8