4-[1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)ethyl]morpholine

• ChemBase ID: 779106
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1nc2c([nH]1)cc(cn2)c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cnc2c(c1)[nH]nn2)N1CCOCC1
• InChI: InChI=1S/C17H19N5O/c1-12(22-6-8-23-9-7-22)13-2-4-14(5-3-13)15-10-16-17(18-11-15)20-21-19-16/h2-5,10-12H,6-9H2,1H3,(H,18,19,20,21)
• InChIKey: ZVBIYGMLQXONTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)ethyl]morpholine
• IUPAC Traditional name: 4-[1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)ethyl]morpholine
• Synonyms: 6-[4-(1-morpholin-4-ylethyl)phenyl]-1H-[1,2,3]triazolo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.007052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18106826
• LogD (pH = 7.4): 1.4217153
• Log P: 1.3481708
• Molar Refractivity: 90.6462 cm^3
• Polarizability: 35.72119 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -1.61
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3