3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 546153
• Molecular Formular: C19H17N7O2
• Molecular Mass: 375.38398
• Monoisotopic Mass: 375.14437282
• SMILES: n1nc2c(n1C)ncc(C(=O)NCc1c(Oc3cnc(cc3)C)nccc1)c2
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C19H17N7O2/c1-12-5-6-15(11-21-12)28-19-13(4-3-7-20-19)9-23-18(27)14-8-16-17(22-10-14)26(2)25-24-16/h3-8,10-11H,9H2,1-2H3,(H,23,27)
• InChIKey: OLAXBBDADKFLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• Synonyms: 3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.4895 cm^3
• Polarizability: 38.567566 Å^3
• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.994763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0273218
• LogD (pH = 7.4): 1.1622572
• Log P: 1.1643074

供应商提供(Chembridge)

• Polar Surface Area: 107.71 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 0.85
• LOG S: -2.66