6-(2,3-dihydro-1-benzofuran-7-yl)-1H-[1,2,3]triazolo[4,5-b]pyridine

• ChemBase ID: 400998
• Molecular Formular: C13H10N4O
• Molecular Mass: 238.2447
• Monoisotopic Mass: 238.08546096
• SMILES: n1nc2c([nH]1)cc(c1c3OCCc3ccc1)cn2
• Canonical SMILES: C1Cc2c(O1)c(ccc2)c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C13H10N4O/c1-2-8-4-5-18-12(8)10(3-1)9-6-11-13(14-7-9)16-17-15-11/h1-3,6-7H,4-5H2,(H,14,15,16,17)
• InChIKey: BUZGEDXDOWGDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1-benzofuran-7-yl)-1H-[1,2,3]triazolo[4,5-b]pyridine
• IUPAC Traditional name: 6-(2,3-dihydro-1-benzofuran-7-yl)-1H-[1,2,3]triazolo[4,5-b]pyridine
• Synonyms: 6-(2,3-dihydro-1-benzofuran-7-yl)-1H-[1,2,3]triazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.162901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9289503
• LogD (pH = 7.4): 1.5204469
• Log P: 1.938057
• Molar Refractivity: 68.383 cm^3
• Polarizability: 26.728994 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.42
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 1