3-cyclopentyl-6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 776137
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: n12c(sc(n2)CCc2nc3n(c2)cccc3)nnc1C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnc2n1nc(s2)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H18N6S/c1-2-6-12(5-1)16-19-20-17-23(16)21-15(24-17)9-8-13-11-22-10-4-3-7-14(22)18-13/h3-4,7,10-12H,1-2,5-6,8-9H2
• InChIKey: BSDHYSFNBHOKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-cyclopentyl-6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 2-[2-(3-cyclopentyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8140793
• LogD (pH = 7.4): 2.6362395
• Log P: 2.6764367
• Molar Refractivity: 116.0854 cm^3
• Polarizability: 34.73002 Å^3
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -4.32
• Polar Surface Area: 60.38 Å^2
• Rotatable Bonds: 4