5-{3-[(4-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}-2-methylpyridine

• ChemBase ID: 850781
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(nc(nn1C)Cc1ccc(cc1)OC)c1cnc(cc1)C
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)c1ccc(nc1)C)C
• InChI: InChI=1S/C17H18N4O/c1-12-4-7-14(11-18-12)17-19-16(20-21(17)2)10-13-5-8-15(22-3)9-6-13/h4-9,11H,10H2,1-3H3
• InChIKey: LVABSPDHPLZTHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}-2-methylpyridine
• IUPAC Traditional name: 5-{5-[(4-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl}-2-methylpyridine
• Synonyms: 5-[3-(4-methoxybenzyl)-1-methyl-1H-1,2,4-triazol-5-yl]-2-methylpyridine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.4812 cm^3
• Polarizability: 33.024685 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7518597
• LogD (pH = 7.4): 2.8126562
• Log P: 2.8134928

供应商提供(Chembridge)

• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.83