5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 394229
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: c12c(nn(c1CCN(C(=O)c1c3OCCc3ccc1)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1cccc2c1OCC2)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c22-8-7-21-14-4-6-20(10-13(14)15(19-21)18(24)25)17(23)12-3-1-2-11-5-9-26-16(11)12/h1-3,22H,4-10H2,(H,24,25)
• InChIKey: QTMHLCFPLNVBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9510788
• LogD (pH = 7.4): -3.0664306
• Log P: 0.39030805
• Molar Refractivity: 104.6926 cm^3
• Polarizability: 34.589027 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.6
• LOG S: -2.6
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 4