2-methyl-5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,3-benzodiazole

• ChemBase ID: 542274
• Molecular Formular: C15H14N6OS
• Molecular Mass: 326.37626
• Monoisotopic Mass: 326.0949801
• SMILES: n12c(sc(n2)c2cc3nc([nH]c3cc2)C)nnc1C1OCCC1
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)c1nn2c(s1)nnc2C1CCCO1
• InChI: InChI=1S/C15H14N6OS/c1-8-16-10-5-4-9(7-11(10)17-8)14-20-21-13(12-3-2-6-22-12)18-19-15(21)23-14/h4-5,7,12H,2-3,6H2,1H3,(H,16,17)
• InChIKey: YOQAALBLZCPXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-1,3-benzodiazole
• Synonyms: 2-methyl-5-[3-(tetrahydrofuran-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.047727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2136081
• LogD (pH = 7.4): 1.8044369
• Log P: 1.8230356
• Molar Refractivity: 118.4585 cm^3
• Polarizability: 33.924328 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.97
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 2