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

• ChemBase ID: 697246
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C19H20N6/c1-2-24-13-21-11-17(24)19-18(15-6-4-3-5-7-15)23-14-25(19)9-8-16-10-20-12-22-16/h3-7,10-14H,2,8-9H2,1H3,(H,20,22)
• InChIKey: BIYSCIMBBOYAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6823673
• LogD (pH = 7.4): 1.8992803
• Log P: 1.9852569
• Molar Refractivity: 97.9096 cm^3
• Polarizability: 39.441513 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -4.45
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6