3-methoxy-2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyridine

• ChemBase ID: 472912
• Molecular Formular: C12H13N5OS
• Molecular Mass: 275.32952
• Monoisotopic Mass: 275.08408106
• SMILES: n12c(sc(n1)c1ncccc1OC)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1ncccc1OC
• InChI: InChI=1S/C12H13N5OS/c1-3-5-9-14-15-12-17(9)16-11(19-12)10-8(18-2)6-4-7-13-10/h4,6-7H,3,5H2,1-2H3
• InChIKey: TXHREAGCCCYZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyridine
• IUPAC Traditional name: 3-methoxy-2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}pyridine
• Synonyms: 6-(3-methoxypyridin-2-yl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.1256876
• LogD (pH = 7.4): 2.1256917
• Log P: 2.1256917
• Molar Refractivity: 104.5298 cm^3
• Polarizability: 27.632408 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.61
• LOG S: -3.44
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0