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

• ChemBase ID: 518430
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: c12n(ccc(c1)C(=O)NCC1CNCCC1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)NCC1CCCNC1
• InChI: InChI=1S/C13H17N5O/c19-13(15-8-10-2-1-4-14-7-10)11-3-5-18-9-16-17-12(18)6-11/h3,5-6,9-10,14H,1-2,4,7-8H2,(H,15,19)
• InChIKey: ULAHFLXQJKKGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.208855
• LogD (pH = 7.4): -3.6639001
• Log P: -0.9806702
• Molar Refractivity: 75.0033 cm^3
• Polarizability: 27.105803 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.24
• LOG S: -2.2
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3