N-[(1S)-1-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide

• ChemBase ID: 554398
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c([nH]nc1CCc1ccccc1)[C@@H](NC(=O)C)C
• Canonical SMILES: CC(=O)N[C@H](c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C14H18N4O/c1-10(15-11(2)19)14-16-13(17-18-14)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,15,19)(H,16,17,18)/t10-/m0/s1
• InChIKey: DBAVELFZUWGAMF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.187302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0753706
• LogD (pH = 7.4): 2.012615
• Log P: 2.0762784
• Molar Refractivity: 74.6049 cm^3
• Polarizability: 27.948404 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -1.98
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5