2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 531421
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: c1(C(=O)N2CCN(C(=O)Cn3c(ncc3)c3ccccc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1n[nH]cn1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H19N7O2/c26-15(12-25-7-6-19-17(25)14-4-2-1-3-5-14)23-8-10-24(11-9-23)18(27)16-20-13-21-22-16/h1-7,13H,8-12H2,(H,20,21,22)
• InChIKey: XHLSNFXXPIEVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.229311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07615399
• LogD (pH = 7.4): 0.432317
• Log P: 0.51058346
• Molar Refractivity: 110.2255 cm^3
• Polarizability: 37.33682 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.85
• LOG S: -2.45
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 4