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

• ChemBase ID: 836835
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: n1(c(c(nc1)c1ccccc1)/C(=C/C)/C)Cc1n(cnc1)CC
• Canonical SMILES: C/C=C(/c1n(cnc1c1ccccc1)Cc1cncn1CC)\C
• InChI: InChI=1S/C19H22N4/c1-4-15(3)19-18(16-9-7-6-8-10-16)21-14-23(19)12-17-11-20-13-22(17)5-2/h4,6-11,13-14H,5,12H2,1-3H3/b15-4+
• InChIKey: RMCKNMHGTQDLLN-SYZQJQIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-but-2-en-2-yl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-[(2E)-but-2-en-2-yl]-1-[(3-ethylimidazol-4-yl)methyl]-4-phenylimidazole
• Synonyms: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-[(1E)-1-methylprop-1-en-1-yl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7496998
• LogD (pH = 7.4): 3.4724894
• Log P: 3.5607486
• Molar Refractivity: 95.2832 cm^3
• Polarizability: 37.131847 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.88
• LOG S: -4.75
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5