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

• ChemBase ID: 657792
• Molecular Formular: C15H15ClN4O4
• Molecular Mass: 350.757
• Monoisotopic Mass: 350.07818266
• SMILES: c12c(nn(c1CCN(C(=O)c1c(Cl)cncc1)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1ccncc1Cl)C(=O)O
• InChI: InChI=1S/C15H15ClN4O4/c16-11-7-17-3-1-9(11)14(22)19-4-2-12-10(8-19)13(15(23)24)18-20(12)5-6-21/h1,3,7,21H,2,4-6,8H2,(H,23,24)
• InChIKey: GLAYAFVWEMEYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1526606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.445799
• LogD (pH = 7.4): -3.5620775
• Log P: -0.3276468
• Molar Refractivity: 97.5677 cm^3
• Polarizability: 32.127842 Å^3
• Polar Surface Area: 108.55 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: -0.79
• LOG S: -2.39
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4