2-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 367865
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: n12c(nnn1)ccc(C(=O)N1Cc3c(C(C1)O)cccc3)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C15H13N5O2/c21-13-9-19(7-10-3-1-2-4-12(10)13)15(22)11-5-6-14-16-17-18-20(14)8-11/h1-6,8,13,21H,7,9H2
• InChIKey: YYIMUBZFJLKCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0340395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9462904
• LogD (pH = 7.4): 0.9462904
• Log P: 0.9462905
• Molar Refractivity: 92.1523 cm^3
• Polarizability: 29.410582 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.96
• LOG S: -2.2
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 1