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

• ChemBase ID: 484337
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: c12c(nn(c1CCN(C(=O)c1c3oc(cc3ccc1)C)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1cccc2c1oc(c2)C)C(=O)O
• InChI: InChI=1S/C19H19N3O5/c1-11-9-12-3-2-4-13(17(12)27-11)18(24)21-6-5-15-14(10-21)16(19(25)26)20-22(15)7-8-23/h2-4,9,23H,5-8,10H2,1H3,(H,25,26)
• InChIKey: NXVWJQSXKNRKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1316156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4746096
• LogD (pH = 7.4): -2.589963
• Log P: 0.8667755
• Molar Refractivity: 108.9106 cm^3
• Polarizability: 37.114376 Å^3
• Polar Surface Area: 108.8 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: 0.03
• LOG S: -3.23
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 4