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

• ChemBase ID: 608660
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: n1nc2c([nH]1)cc(c1cc(C(N3CCCC3)C)ccc1)cn2
• Canonical SMILES: CC(c1cccc(c1)c1cnc2c(c1)[nH]nn2)N1CCCC1
• InChI: InChI=1S/C17H19N5/c1-12(22-7-2-3-8-22)13-5-4-6-14(9-13)15-10-16-17(18-11-15)20-21-19-16/h4-6,9-12H,2-3,7-8H2,1H3,(H,18,19,20,21)
• InChIKey: SYEWMXWEDVFEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0776677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38986453
• LogD (pH = 7.4): 0.7388475
• Log P: 0.8602254
• Molar Refractivity: 89.1127 cm^3
• Polarizability: 35.06433 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -2.69
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3