ethyl 1-(2-hydroxyethyl)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 751052
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(nc1)c1ccccc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cnc(s1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H24N4O3S/c1-2-28-21(27)19-17-14-24(9-8-18(17)25(23-19)10-11-26)13-16-12-22-20(29-16)15-6-4-3-5-7-15/h3-7,12,26H,2,8-11,13-14H2,1H3
• InChIKey: IIMBFDZKGVPNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-hydroxyethyl)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-hydroxyethyl)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(2-hydroxyethyl)-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6751524
• LogD (pH = 7.4): 2.4424222
• Log P: 2.4701996
• Molar Refractivity: 134.2025 cm^3
• Polarizability: 43.373306 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.79
• LOG S: -4.75
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6