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

• ChemBase ID: 570030
• Molecular Formular: C14H16N4O5S
• Molecular Mass: 352.36564
• Monoisotopic Mass: 352.08414063
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1cnccc1)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)S(=O)(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C14H16N4O5S/c19-7-6-18-12-3-5-17(9-11(12)13(16-18)14(20)21)24(22,23)10-2-1-4-15-8-10/h1-2,4,8,19H,3,5-7,9H2,(H,20,21)
• InChIKey: JAOMAOTVFPRZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1350908
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2960808
• LogD (pH = 7.4): -4.4110107
• Log P: -0.95419115
• Molar Refractivity: 95.8424 cm^3
• Polarizability: 32.659058 Å^3
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.96
• LOG S: -0.95
• Polar Surface Area: 125.62 Å^2
• Rotatable Bonds: 4