{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine

• ChemBase ID: 359992
• Molecular Formular: C27H25N5O2
• Molecular Mass: 451.5197
• Monoisotopic Mass: 451.20082507
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCCc1nc(no1)c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCCc1onc(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H25N5O2/c1-33-24-14-8-11-21(17-24)26-22(19-32(30-26)23-12-6-3-7-13-23)18-28-16-15-25-29-27(31-34-25)20-9-4-2-5-10-20/h2-14,17,19,28H,15-16,18H2,1H3
• InChIKey: CWNSHSGRVBUZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• IUPAC Traditional name: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• Synonyms: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Polarizability: 52.88486 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.463354
• LogD (pH = 7.4): 3.9807537
• Log P: 5.5982943
• Molar Refractivity: 143.5613 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 1
• Log P: 4.67
• LOG S: -6.33