ethyl 5-(1-benzofuran-2-ylmethyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 740264
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c12c(nn(c1CCN(C2)Cc1oc2c(c1)cccc2)CCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cc2c(o1)cccc2)CCO
• InChI: InChI=1S/C20H23N3O4/c1-2-26-20(25)19-16-13-22(8-7-17(16)23(21-19)9-10-24)12-15-11-14-5-3-4-6-18(14)27-15/h3-6,11,24H,2,7-10,12-13H2,1H3
• InChIKey: ZTIQMSYXAYAGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6270887
• LogD (pH = 7.4): 1.6731014
• Log P: 1.7333217
• Molar Refractivity: 112.827 cm^3
• Polarizability: 39.68506 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.67
• LOG S: -3.76
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 5