3-cyclopropyl-6-(2,3-dihydro-1H-inden-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 627585
• Molecular Formular: C16H16N4S
• Molecular Mass: 296.39004
• Monoisotopic Mass: 296.10956753
• SMILES: n12c(sc(n2)CC2c3c(CC2)cccc3)nnc1C1CC1
• Canonical SMILES: c1ccc2c(c1)C(CC2)Cc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H16N4S/c1-2-4-13-10(3-1)5-8-12(13)9-14-19-20-15(11-6-7-11)17-18-16(20)21-14/h1-4,11-12H,5-9H2
• InChIKey: NWQHDYGEMLDGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-6-(2,3-dihydro-1H-inden-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-cyclopropyl-6-(2,3-dihydro-1H-inden-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-cyclopropyl-6-(2,3-dihydro-1H-inden-1-ylmethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.463792
• LogD (pH = 7.4): 3.4637942
• Log P: 3.4637942
• Molar Refractivity: 105.2164 cm^3
• Polarizability: 30.947317 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -3.88
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 3