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

• ChemBase ID: 743218
• Molecular Formular: C15H12N6S
• Molecular Mass: 308.36098
• Monoisotopic Mass: 308.08441541
• SMILES: n12c(sc(n1)c1cc(c3ncc[nH]3)ccc1)nnc2C1CC1
• Canonical SMILES: c1cc(cc(c1)c1ncc[nH]1)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H12N6S/c1-2-10(12-16-6-7-17-12)8-11(3-1)14-20-21-13(9-4-5-9)18-19-15(21)22-14/h1-3,6-9H,4-5H2,(H,16,17)
• InChIKey: DNISRXKEZSRGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.48

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.633992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9886587
• LogD (pH = 7.4): 2.6272836
• Log P: 2.656177
• Molar Refractivity: 126.8232 cm^3
• Polarizability: 32.303196 Å^3
• Polar Surface Area: 71.76 Å^2