5-(1H-imidazol-2-yl)-4-phenyl-1-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-imidazole

• ChemBase ID: 769360
• Molecular Formular: C22H18N6
• Molecular Mass: 366.41852
• Monoisotopic Mass: 366.15929461
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c(c1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1[nH]nc(c1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C22H18N6/c1-3-7-16(8-4-1)19-13-18(26-27-19)14-28-15-25-20(17-9-5-2-6-10-17)21(28)22-23-11-12-24-22/h1-13,15H,14H2,(H,23,24)(H,26,27)
• InChIKey: PWLPSNZHQFNOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-2-yl)-4-phenyl-1-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-imidazole
• IUPAC Traditional name: 5-(1H-imidazol-2-yl)-4-phenyl-1-[(5-phenyl-1H-pyrazol-3-yl)methyl]imidazole
• Synonyms: 5'-phenyl-3'-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.013204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2469094
• LogD (pH = 7.4): 3.6074133
• Log P: 3.6151843
• Molar Refractivity: 119.3991 cm^3
• Polarizability: 44.40308 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -5.05
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5