4-{1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole

• ChemBase ID: 625231
• Molecular Formular: C21H19N7O
• Molecular Mass: 385.42186
• Monoisotopic Mass: 385.16510826
• SMILES: c1(c2c(ncn2CCc2n(cnn2)CC)c2ccccc2)c2c(non2)ccc1
• Canonical SMILES: CCn1cnnc1CCn1cnc(c1c1cccc2c1non2)c1ccccc1
• InChI: InChI=1S/C21H19N7O/c1-2-27-14-23-24-18(27)11-12-28-13-22-19(15-7-4-3-5-8-15)21(28)16-9-6-10-17-20(16)26-29-25-17/h3-10,13-14H,2,11-12H2,1H3
• InChIKey: ACJUOMWFVJWYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{3-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-phenylimidazol-4-yl}-2,1,3-benzoxadiazole
• Synonyms: 4-{1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.424953
• LogD (pH = 7.4): 2.5628428
• Log P: 2.5649915
• Molar Refractivity: 111.2195 cm^3
• Polarizability: 44.378536 Å^3
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.22
• LOG S: -3.91
• Polar Surface Area: 87.45 Å^2
• Rotatable Bonds: 6