6-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 858546
• Molecular Formular: C15H14N4O3S
• Molecular Mass: 330.36166
• Monoisotopic Mass: 330.07866133
• SMILES: n12c(sc(n1)C(Oc1cc3c(OCO3)cc1)C)nnc2C1CC1
• Canonical SMILES: CC(c1nn2c(s1)nnc2C1CC1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14N4O3S/c1-8(22-10-4-5-11-12(6-10)21-7-20-11)14-18-19-13(9-2-3-9)16-17-15(19)23-14/h4-6,8-9H,2-3,7H2,1H3
• InChIKey: OUPPFILCPDSQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-[1-(1,3-benzodioxol-5-yloxy)ethyl]-3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5570705
• LogD (pH = 7.4): 2.5570724
• Log P: 2.5570724
• Molar Refractivity: 104.3288 cm^3
• Polarizability: 31.484695 Å^3
• Polar Surface Area: 70.77 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: 2.08
• LOG S: -3.38
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 4