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

• ChemBase ID: 592158
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1(c(ncn1)[C@@H](NC(=O)C)Cc1nc[nH]c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1[C@H](Cc1c[nH]cn1)NC(=O)C
• InChI: InChI=1S/C16H18N6O2/c1-11(23)21-13(7-12-8-17-9-18-12)16-19-10-20-22(16)14-5-3-4-6-15(14)24-2/h3-6,8-10,13H,7H2,1-2H3,(H,17,18)(H,21,23)/t13-/m0/s1
• InChIKey: SIQQWOXTCBXHTA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4136673
• LogD (pH = 7.4): 0.3187108
• Log P: 0.3690989
• Molar Refractivity: 88.7911 cm^3
• Polarizability: 34.038387 Å^3
• Polar Surface Area: 97.72 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: 0.25
• LOG S: -3.1
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6