1-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 483277
• Molecular Formular: C16H14N6O
• Molecular Mass: 306.32196
• Monoisotopic Mass: 306.1229091
• SMILES: c1(nc(on1)CCn1cnc2c1cccc2)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C16H14N6O/c1-11-6-7-13(20-19-11)16-18-15(23-21-16)8-9-22-10-17-12-4-2-3-5-14(12)22/h2-7,10H,8-9H2,1H3
• InChIKey: IRAUAIWSODMSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-benzodiazole
• Synonyms: 1-{2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6686629
• LogD (pH = 7.4): 1.9761921
• Log P: 1.9826454
• Molar Refractivity: 96.4573 cm^3
• Polarizability: 33.144352 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.23
• LOG S: -3.34
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4