2-{1-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropyl}pyridine

• ChemBase ID: 475401
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c1(n(cnc1c1ccccc1)C(c1ncccc1)C(C)C)c1ncc[nH]1
• Canonical SMILES: CC(C(n1cnc(c1c1ncc[nH]1)c1ccccc1)c1ccccn1)C
• InChI: InChI=1S/C21H21N5/c1-15(2)19(17-10-6-7-11-22-17)26-14-25-18(16-8-4-3-5-9-16)20(26)21-23-12-13-24-21/h3-15,19H,1-2H3,(H,23,24)
• InChIKey: GIYHDXUFUZIWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylpropyl}pyridine
• IUPAC Traditional name: 2-{1-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]-2-methylpropyl}pyridine
• Synonyms: 3'-(2-methyl-1-pyridin-2-ylpropyl)-5'-phenyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.012422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5563128
• LogD (pH = 7.4): 3.973852
• Log P: 3.9823608
• Molar Refractivity: 112.0306 cm^3
• Polarizability: 41.235046 Å^3
• Polar Surface Area: 59.39 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -3.98
• Polar Surface Area: 59.39 Å^2