5-[(4-methoxy-3-methylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 548970
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: n1c([nH]nc1CCc1ccccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-14-12-16(8-10-17(14)23-2)13-19-20-18(21-22-19)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11,13H2,1-2H3,(H,20,21,22)
• InChIKey: GWQYCGUYSPGWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxy-3-methylphenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(4-methoxy-3-methylphenyl)methyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-(4-methoxy-3-methylbenzyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.213265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.693341
• LogD (pH = 7.4): 4.6931157
• Log P: 4.693769
• Molar Refractivity: 93.5338 cm^3
• Polarizability: 35.018356 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.42
• LOG S: -5.22
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6