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

• ChemBase ID: 687731
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](c1[nH]nc(n1)CCc1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H20N6O/c1-12(24)20-15(9-14-10-18-11-19-14)17-21-16(22-23-17)8-7-13-5-3-2-4-6-13/h2-6,10-11,15H,7-9H2,1H3,(H,18,19)(H,20,24)(H,21,22,23)/t15-/m0/s1
• InChIKey: HYWQSXKYYKXRDY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.163348
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.74977434
• LogD (pH = 7.4): 1.4957354
• Log P: 1.4681069
• Molar Refractivity: 91.6009 cm^3
• Polarizability: 34.36396 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.22
• LOG S: -3.06
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 7