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

• ChemBase ID: 376930
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nc(nn1C1CCCCC1)c1ccccc1)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1C1CCCCC1)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H26N6O/c1-15(28)24-19(12-17-13-22-14-23-17)21-25-20(16-8-4-2-5-9-16)26-27(21)18-10-6-3-7-11-18/h2,4-5,8-9,13-14,18-19H,3,6-7,10-12H2,1H3,(H,22,23)(H,24,28)/t19-/m0/s1
• InChIKey: DCEMPWZBJYSMTI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.22

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.751716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0998201
• LogD (pH = 7.4): 2.913284
• Log P: 2.965508
• Molar Refractivity: 129.2949 cm^3
• Polarizability: 41.746696 Å^3
• Polar Surface Area: 88.49 Å^2