2-{[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methoxy}acetamide

• ChemBase ID: 553133
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1c(n(nc1C)CCc1ccccc1)COCC(=O)N
• Canonical SMILES: NC(=O)COCc1nc(nn1CCc1ccccc1)C
• InChI: InChI=1S/C14H18N4O2/c1-11-16-14(10-20-9-13(15)19)18(17-11)8-7-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H2,15,19)
• InChIKey: SLBUNBUMUVUHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methoxy}acetamide
• IUPAC Traditional name: 2-{[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]methoxy}acetamide
• Synonyms: 2-{[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.213448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8959756
• LogD (pH = 7.4): 0.89599645
• Log P: 0.89599675
• Molar Refractivity: 86.9284 cm^3
• Polarizability: 28.577896 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -1.88
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 7