3-{[4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 576996
• Molecular Formular: C21H21N5
• Molecular Mass: 343.42494
• Monoisotopic Mass: 343.1796957
• SMILES: c1(n(cnc1c1ccccc1)Cc1cnccc1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H21N5/c1-2-12-25-13-11-23-21(25)20-19(18-8-4-3-5-9-18)24-16-26(20)15-17-7-6-10-22-14-17/h3-11,13-14,16H,2,12,15H2,1H3
• InChIKey: LASBAUOPNIGANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0796232
• LogD (pH = 7.4): 3.5392482
• Log P: 3.547636
• Molar Refractivity: 113.2326 cm^3
• Polarizability: 41.150455 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -3.52
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6