N-(6-aminohexyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase ID: 327418
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c12n(ccc(c1)C(=O)NCCCCCCN)cnn2
• Canonical SMILES: NCCCCCCNC(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C13H19N5O/c14-6-3-1-2-4-7-15-13(19)11-5-8-18-10-16-17-12(18)9-11/h5,8-10H,1-4,6-7,14H2,(H,15,19)
• InChIKey: GGYTZSAHBYKBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-aminohexyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-(6-aminohexyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• Synonyms: N-(6-aminohexyl)[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4813793
• LogD (pH = 7.4): -3.0613143
• Log P: -0.45710996
• Molar Refractivity: 76.7895 cm^3
• Polarizability: 27.82724 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.44
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 7