5-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)-2,1,3-benzoxadiazole

• ChemBase ID: 847143
• Molecular Formular: C19H14N6O
• Molecular Mass: 342.35406
• Monoisotopic Mass: 342.1229091
• SMILES: c1(n(Cc2c(n3nccc3)cccc2)ccn1)c1cc2c(non2)cc1
• Canonical SMILES: c1ccc(c(c1)Cn1ccnc1c1ccc2c(c1)non2)n1cccn1
• InChI: InChI=1S/C19H14N6O/c1-2-5-18(25-10-3-8-21-25)15(4-1)13-24-11-9-20-19(24)14-6-7-16-17(12-14)23-26-22-16/h1-12H,13H2
• InChIKey: GMKRDISZRSGFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-(1-{[2-(pyrazol-1-yl)phenyl]methyl}imidazol-2-yl)-2,1,3-benzoxadiazole
• Synonyms: 5-{1-[2-(1H-pyrazol-1-yl)benzyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7197893
• LogD (pH = 7.4): 3.2462249
• Log P: 3.2635365
• Molar Refractivity: 108.0622 cm^3
• Polarizability: 38.501637 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.65
• LOG S: -3.96
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4