5-methyl-N-{4-[2-(pyridin-4-yl)-1H-imidazol-1-yl]phenyl}furan-3-carboxamide

• ChemBase ID: 339199
• Molecular Formular: C20H16N4O2
• Molecular Mass: 344.36664
• Monoisotopic Mass: 344.12732577
• SMILES: c1(C(=O)Nc2ccc(n3c(ncc3)c3ccncc3)cc2)cc(oc1)C
• Canonical SMILES: Cc1occ(c1)C(=O)Nc1ccc(cc1)n1ccnc1c1ccncc1
• InChI: InChI=1S/C20H16N4O2/c1-14-12-16(13-26-14)20(25)23-17-2-4-18(5-3-17)24-11-10-22-19(24)15-6-8-21-9-7-15/h2-13H,1H3,(H,23,25)
• InChIKey: QEXCDBPTKLOQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{4-[2-(pyridin-4-yl)-1H-imidazol-1-yl]phenyl}furan-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-{4-[2-(pyridin-4-yl)imidazol-1-yl]phenyl}furan-3-carboxamide
• Synonyms: 5-methyl-N-[4-(2-pyridin-4-yl-1H-imidazol-1-yl)phenyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.783739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5719237
• LogD (pH = 7.4): 2.9659479
• Log P: 2.9751997
• Molar Refractivity: 120.1477 cm^3
• Polarizability: 38.02582 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -4.43
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 4