5-[1-(4-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole

• ChemBase ID: 564313
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1c(n(nc1C1CCOCC1)c1ccc(cc1)OC)c1cc2nn[nH]c2cc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1ccc2c(c1)nn[nH]2)C1CCOCC1
• InChI: InChI=1S/C20H20N6O2/c1-27-16-5-3-15(4-6-16)26-20(14-2-7-17-18(12-14)23-25-22-17)21-19(24-26)13-8-10-28-11-9-13/h2-7,12-13H,8-11H2,1H3,(H,22,23,25)
• InChIKey: LPOUXQGLUKFTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[2-(4-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[1-(4-methoxyphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.250338
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2816615
• LogD (pH = 7.4): 3.2268138
• Log P: 3.2824342
• Molar Refractivity: 116.5338 cm^3
• Polarizability: 41.84354 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.66
• LOG S: -5.07
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 4