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

• ChemBase ID: 731858
• Molecular Formular: C17H18ClN3O5
• Molecular Mass: 379.79492
• Monoisotopic Mass: 379.09349837
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c(cc1)OC)Cl)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1ccc(c(c1)Cl)OC)C(=O)O
• InChI: InChI=1S/C17H18ClN3O5/c1-26-14-3-2-10(8-12(14)18)16(23)20-5-4-13-11(9-20)15(17(24)25)19-21(13)6-7-22/h2-3,8,22H,4-7,9H2,1H3,(H,24,25)
• InChIKey: HESQKUSFHLRXSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1320224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3869226
• LogD (pH = 7.4): -2.5022743
• Log P: 0.9544642
• Molar Refractivity: 106.1878 cm^3
• Polarizability: 35.505844 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -2.3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 5