1-ethyl-5-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 770656
• Molecular Formular: C17H17N7
• Molecular Mass: 319.36378
• Monoisotopic Mass: 319.15454358
• SMILES: c1(c2n(Cc3cc(n4nccc4)ccc3)ccn2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H17N7/c1-2-23-17(19-13-21-23)16-18-8-10-22(16)12-14-5-3-6-15(11-14)24-9-4-7-20-24/h3-11,13H,2,12H2,1H3
• InChIKey: XOVGRYWBLOIDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-(1-{[3-(pyrazol-1-yl)phenyl]methyl}imidazol-2-yl)-1,2,4-triazole
• Synonyms: 1-ethyl-5-{1-[3-(1H-pyrazol-1-yl)benzyl]-1H-imidazol-2-yl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3476622
• LogD (pH = 7.4): 2.3886535
• Log P: 2.389207
• Molar Refractivity: 124.7769 cm^3
• Polarizability: 34.700184 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.44
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5