1-({2-methoxy-5-[1-(2-methylpropyl)-4-phenyl-1H-imidazol-5-yl]phenyl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 726298
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(Cn2ncnc2)c(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1n(cnc1c1ccccc1)CC(C)C
• InChI: InChI=1S/C23H25N5O/c1-17(2)12-27-16-25-22(18-7-5-4-6-8-18)23(27)19-9-10-21(29-3)20(11-19)13-28-15-24-14-26-28/h4-11,14-17H,12-13H2,1-3H3
• InChIKey: VQLDCELMRCCKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-methoxy-5-[1-(2-methylpropyl)-4-phenyl-1H-imidazol-5-yl]phenyl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-({2-methoxy-5-[3-(2-methylpropyl)-5-phenylimidazol-4-yl]phenyl}methyl)-1,2,4-triazole
• Synonyms: 1-[5-(1-isobutyl-4-phenyl-1H-imidazol-5-yl)-2-methoxybenzyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9708028
• LogD (pH = 7.4): 4.2263584
• Log P: 4.2311993
• Molar Refractivity: 126.5849 cm^3
• Polarizability: 46.181335 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -5.8
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 7