5-[(3Z)-hex-3-en-1-yl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase ID: 839596
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: n1c(c(n(c1)CCn1c(ncc1)C)CC/C=C\CC)c1ccccc1
• Canonical SMILES: CC/C=C\CCc1n(cnc1c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H26N4/c1-3-4-5-9-12-20-21(19-10-7-6-8-11-19)23-17-25(20)16-15-24-14-13-22-18(24)2/h4-8,10-11,13-14,17H,3,9,12,15-16H2,1-2H3/b5-4-
• InChIKey: NJXSSOIUWJZWJZ-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3Z)-hex-3-en-1-yl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-[(3Z)-hex-3-en-1-yl]-1-[2-(2-methylimidazol-1-yl)ethyl]-4-phenylimidazole
• Synonyms: 5-[(3Z)-hex-3-en-1-yl]-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.666632
• LogD (pH = 7.4): 4.017093
• Log P: 4.279956
• Molar Refractivity: 104.2492 cm^3
• Polarizability: 40.585472 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.18
• LOG S: -5.21
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8