[(5-phenyl-1,2-oxazol-3-yl)methyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 573244
• Molecular Formular: C26H22N4O
• Molecular Mass: 406.47908
• Monoisotopic Mass: 406.17936134
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCc1noc(c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]cc1CNCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C26H22N4O/c1-3-7-19(8-4-1)20-11-13-22(14-12-20)26-23(17-28-29-26)16-27-18-24-15-25(31-30-24)21-9-5-2-6-10-21/h1-15,17,27H,16,18H2,(H,28,29)
• InChIKey: IYZZSTXHVWJPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-phenyl-1,2-oxazol-3-yl)methyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(5-phenyl-1,2-oxazol-3-yl)methyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-[(5-phenyl-3-isoxazolyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2261715
• LogD (pH = 7.4): 4.8711863
• Log P: 5.2537966
• Molar Refractivity: 123.4399 cm^3
• Polarizability: 50.998135 Å^3
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.53
• LOG S: -5.9
• Polar Surface Area: 66.74 Å^2
• Rotatable Bonds: 7