2-(2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,3-benzodiazole

• ChemBase ID: 786870
• Molecular Formular: C15H14N6S
• Molecular Mass: 310.37686
• Monoisotopic Mass: 310.10006548
• SMILES: n12c(sc(n2)CCc2nc3c([nH]2)cccc3)nnc1C1CC1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)CCc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H14N6S/c1-2-4-11-10(3-1)16-12(17-11)7-8-13-20-21-14(9-5-6-9)18-19-15(21)22-13/h1-4,9H,5-8H2,(H,16,17)
• InChIKey: KIIGJIOTBHKFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,3-benzodiazole
• Synonyms: 2-[2-(3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.498335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.626909
• LogD (pH = 7.4): 2.2574966
• Log P: 2.2789483
• Molar Refractivity: 105.7647 cm^3
• Polarizability: 32.3802 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -4.14
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4