N-[(1S)-1-[1-tert-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase ID: 489150
• Molecular Formular: C17H23N7OS
• Molecular Mass: 373.47582
• Monoisotopic Mass: 373.16847939
• SMILES: c1(nc(nn1C(C)(C)C)c1nc(sc1)C)[C@@H](NC(=O)C)Cc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@H](c1nc(nn1C(C)(C)C)c1csc(n1)C)Cc1nc[nH]c1
• InChI: InChI=1S/C17H23N7OS/c1-10(25)20-13(6-12-7-18-9-19-12)16-22-15(14-8-26-11(2)21-14)23-24(16)17(3,4)5/h7-9,13H,6H2,1-5H3,(H,18,19)(H,20,25)/t13-/m0/s1
• InChIKey: DCTKCGGPXFWRSQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.533819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49779376
• LogD (pH = 7.4): 1.3112919
• Log P: 1.3635176
• Molar Refractivity: 121.3634 cm^3
• Polarizability: 38.39214 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.51
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6