N-{2-[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase ID: 389152
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1(nc(nc1CCNC(=O)C)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCNC(=O)C)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-14(24)20-13-12-18-21-19(15-8-4-3-5-9-15)22-23(18)16-10-6-7-11-17(16)25-2/h3-11H,12-13H2,1-2H3,(H,20,24)
• InChIKey: YXEIYRFHZIPUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[2-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl}acetamide
• Synonyms: N-{2-[1-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.705093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8506203
• LogD (pH = 7.4): 2.8506246
• Log P: 2.8506246
• Molar Refractivity: 107.4117 cm^3
• Polarizability: 37.89784 Å^3
• Polar Surface Area: 69.04 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.79
• Polar Surface Area: 69.04 Å^2