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

• ChemBase ID: 743330
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCC1=CCCCC1)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1c1n(CCC2=CCCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-16-19(23-14-22-16)21-20(18-10-6-3-7-11-18)24-15-25(21)13-12-17-8-4-2-5-9-17/h3,6-8,10-11,14-15H,2,4-5,9,12-13H2,1H3,(H,22,23)
• InChIKey: ILVQDRZFBAXHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0430565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.067652
• LogD (pH = 7.4): 3.6691856
• Log P: 3.686974
• Molar Refractivity: 102.3842 cm^3
• Polarizability: 41.423374 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.42
• LOG S: -5.4
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5