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

• ChemBase ID: 686974
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n(ccn2)CC)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(cnc1c1ccccc1)Cc1nccn1CC
• InChI: InChI=1S/C21H22N6/c1-3-11-27-14-18(13-24-27)21-20(17-8-6-5-7-9-17)23-16-26(21)15-19-22-10-12-25(19)4-2/h3,5-10,12-14,16H,1,4,11,15H2,2H3
• InChIKey: ZPTWOTNDMNYUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazole
• Synonyms: 1-allyl-4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.140973
• LogD (pH = 7.4): 3.028388
• Log P: 3.0975175
• Molar Refractivity: 118.2932 cm^3
• Polarizability: 42.98243 Å^3
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.03
• LOG S: -5.25
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 7