2-(1H-imidazol-2-yl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1H-imidazole

• ChemBase ID: 719610
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: c1(n(c2ccc(c3c[nH]nc3)cc2)ccn1)c1ncc[nH]1
• Canonical SMILES: c1cnc([nH]1)c1nccn1c1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C15H12N6/c1-3-13(4-2-11(1)12-9-19-20-10-12)21-8-7-18-15(21)14-16-5-6-17-14/h1-10H,(H,16,17)(H,19,20)
• InChIKey: DJRWMCOLUVSZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-1-[4-(1H-pyrazol-4-yl)phenyl]imidazole
• Synonyms: 1-[4-(1H-pyrazol-4-yl)phenyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.155701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8580275
• LogD (pH = 7.4): 1.9699211
• Log P: 1.9716648
• Molar Refractivity: 110.8518 cm^3
• Polarizability: 31.599485 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.82
• LOG S: -3.62
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 3