3-methyl-4-(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethoxy)-1,2,5-oxadiazole

• ChemBase ID: 851835
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1c(c(n(c1)CCOc1nonc1C)CCn1nccc1)c1ccccc1
• Canonical SMILES: Cc1nonc1OCCn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-15-19(23-27-22-15)26-13-12-24-14-20-18(16-6-3-2-4-7-16)17(24)8-11-25-10-5-9-21-25/h2-7,9-10,14H,8,11-13H2,1H3
• InChIKey: KHFNYQKIJLJCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethoxy)-1,2,5-oxadiazole
• IUPAC Traditional name: 3-methyl-4-(2-{4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazol-1-yl}ethoxy)-1,2,5-oxadiazole
• Synonyms: 3-methyl-4-(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethoxy)-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6663066
• LogD (pH = 7.4): 2.185539
• Log P: 2.2025442
• Molar Refractivity: 112.7604 cm^3
• Polarizability: 38.77048 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.91
• LOG S: -4.34
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 8