3-cyclopropyl-6-(4-phenylbutyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 402301
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: n12c(sc(n2)CCCCc2ccccc2)nnc1C1CC1
• Canonical SMILES: c1ccc(cc1)CCCCc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H18N4S/c1-2-6-12(7-3-1)8-4-5-9-14-19-20-15(13-10-11-13)17-18-16(20)21-14/h1-3,6-7,13H,4-5,8-11H2
• InChIKey: UNICKNNQKJEQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.016215
• LogD (pH = 7.4): 4.016217
• Log P: 4.016217
• Molar Refractivity: 106.6308 cm^3
• Polarizability: 31.74912 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -4.23
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 6