2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 411071
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C16H18N4O2/c21-13-10-19(9-11-5-1-2-6-12(11)13)16(22)15-18-17-14-7-3-4-8-20(14)15/h1-2,5-6,13,21H,3-4,7-10H2
• InChIKey: SXJHSFLEUFWCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43347013
• LogD (pH = 7.4): 0.43353838
• Log P: 0.43353936
• Molar Refractivity: 83.5414 cm^3
• Polarizability: 30.618155 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.24
• LOG S: -2.39
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 1