2-phenyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 659957
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(18-23-22-16-8-4-5-10-25(16)18)24-11-9-14-15(12-24)21-17(20-14)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,20,21)
• InChIKey: GYWZMWVBKOSRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-phenyl-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 3-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7959314
• LogD (pH = 7.4): 1.0275843
• Log P: 1.0316073
• Molar Refractivity: 109.856 cm^3
• Polarizability: 37.056305 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.42
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2