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

• ChemBase ID: 555275
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: CCn1ccnc1c1n(cnc1c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H22N6/c1-3-24-11-10-22-20(24)19-18(17-7-5-4-6-8-17)23-15-26(19)14-13-25-12-9-21-16(25)2/h4-12,15H,3,13-14H2,1-2H3
• InChIKey: GRGVZUBXFIGJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2303944
• LogD (pH = 7.4): 2.3019888
• Log P: 2.5483046
• Molar Refractivity: 112.6341 cm^3
• Polarizability: 40.506977 Å^3
• Polar Surface Area: 53.46 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: 2.19
• LOG S: -3.6
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 6