4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 621165
• Molecular Formular: C16H12N6
• Molecular Mass: 288.30668
• Monoisotopic Mass: 288.11234441
• SMILES: n1(c(ncc1)c1ccncc1)c1ccc(n2ncnc2)cc1
• Canonical SMILES: n1ccc(cc1)c1nccn1c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H12N6/c1-3-15(22-12-18-11-20-22)4-2-14(1)21-10-9-19-16(21)13-5-7-17-8-6-13/h1-12H
• InChIKey: QFVHAQPKSLKDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 4-{1-[4-(1,2,4-triazol-1-yl)phenyl]imidazol-2-yl}pyridine
• Synonyms: 4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Log P: 1.942807
• Molar Refractivity: 104.4869 cm^3
• Polarizability: 32.996502 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5394344
• LogD (pH = 7.4): 1.9335556

供应商提供(Chembridge)

• Log P: 2.27
• LOG S: -3.24
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0