1-(furan-3-ylmethyl)-2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazole

• ChemBase ID: 579846
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: c1(n(Cc2cocc2)ccn1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1c1nccn1Cc1cocc1)n1cccn1
• InChI: InChI=1S/C18H16N4O/c1-14-11-16(22-8-2-6-20-22)3-4-17(14)18-19-7-9-21(18)12-15-5-10-23-13-15/h2-11,13H,12H2,1H3
• InChIKey: BMKBPFVVSMOWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-2-[2-methyl-4-(pyrazol-1-yl)phenyl]imidazole
• Synonyms: 1-{4-[1-(3-furylmethyl)-1H-imidazol-2-yl]-3-methylphenyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9242313
• LogD (pH = 7.4): 3.5411367
• Log P: 3.5671806
• Molar Refractivity: 99.54 cm^3
• Polarizability: 34.473713 Å^3
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -3.81
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 4