N-{3-[methyl(phenyl)amino]propyl}-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase ID: 557896
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c12n(ccc(c1)C(=O)NCCCN(c1ccccc1)C)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C17H19N5O/c1-21(15-6-3-2-4-7-15)10-5-9-18-17(23)14-8-11-22-13-19-20-16(22)12-14/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,18,23)
• InChIKey: JWZDYUQHJDQXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[methyl(phenyl)amino]propyl}-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-{3-[methyl(phenyl)amino]propyl}-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• Synonyms: N-{3-[methyl(phenyl)amino]propyl}[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7241335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5747053
• LogD (pH = 7.4): 0.83848625
• Log P: 0.8431386
• Molar Refractivity: 93.5107 cm^3
• Polarizability: 33.34468 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -2.97
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6