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

• ChemBase ID: 572153
• Molecular Formular: C26H24N6O
• Molecular Mass: 436.50836
• Monoisotopic Mass: 436.20115942
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCc1c(n2ncnc2)cccc1
• Canonical SMILES: Cn1nc(c(c1)CNCc1ccccc1n1ncnc1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H24N6O/c1-31-17-22(16-27-15-21-7-5-6-10-25(21)32-19-28-18-29-32)26(30-31)20-11-13-24(14-12-20)33-23-8-3-2-4-9-23/h2-14,17-19,27H,15-16H2,1H3
• InChIKey: NQZJTSSHRQIUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5700839
• LogD (pH = 7.4): 3.02851
• Log P: 4.6165895
• Molar Refractivity: 141.3628 cm^3
• Polarizability: 51.22801 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: 4.24
• LOG S: -4.93
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 8