2-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl}-1H-imidazole

• ChemBase ID: 373980
• Molecular Formular: C16H16N6S
• Molecular Mass: 324.40344
• Monoisotopic Mass: 324.11571554
• SMILES: n12c(sc(n1)c1c(c3ncc[nH]3)cccc1)nnc2CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)c1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C16H16N6S/c1-10(2)9-13-19-20-16-22(13)21-15(23-16)12-6-4-3-5-11(12)14-17-7-8-18-14/h3-8,10H,9H2,1-2H3,(H,17,18)
• InChIKey: NTWRNVIXOGWSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl}-1H-imidazole
• IUPAC Traditional name: 2-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl}-1H-imidazole
• Synonyms: 6-[2-(1H-imidazol-2-yl)phenyl]-3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.416332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.722669
• LogD (pH = 7.4): 3.2879317
• Log P: 3.3085043
• Molar Refractivity: 133.2005 cm^3
• Polarizability: 34.877525 Å^3
• Polar Surface Area: 71.76 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: 2.99
• LOG S: -4.11
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4