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

• ChemBase ID: 491155
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)/C(=C/c1occc1)/C)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)Cn1cnc(c1/C(=C/c1ccco1)/C)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-3-26-15-18(13-24-26)14-25-16-23-21(19-8-5-4-6-9-19)22(25)17(2)12-20-10-7-11-27-20/h4-13,15-16H,3,14H2,1-2H3/b17-12+
• InChIKey: WKBWZMAWPUTOIZ-SFQUDFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenylimidazole
• Synonyms: 1-ethyl-4-({5-[(E)-2-(2-furyl)-1-methylvinyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9853275
• LogD (pH = 7.4): 4.2354565
• Log P: 4.240152
• Molar Refractivity: 118.9435 cm^3
• Polarizability: 41.78351 Å^3
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.36
• LOG S: -5.54
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 6