3-(morpholine-4-sulfonyl)-5-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzoic acid

• ChemBase ID: 861567
• Molecular Formular: C17H16N4O5S
• Molecular Mass: 388.39774
• Monoisotopic Mass: 388.08414063
• SMILES: S(=O)(=O)(c1cc(n2ncc3c2nccc3)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)n1ncc2c1nccc2
• InChI: InChI=1S/C17H16N4O5S/c22-17(23)13-8-14(21-16-12(11-19-21)2-1-3-18-16)10-15(9-13)27(24,25)20-4-6-26-7-5-20/h1-3,8-11H,4-7H2,(H,22,23)
• InChIKey: YROIQGNWUGYSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-sulfonyl)-5-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzoic acid
• IUPAC Traditional name: 3-(morpholine-4-sulfonyl)-5-{pyrazolo[3,4-b]pyridin-1-yl}benzoic acid
• Synonyms: 3-(morpholin-4-ylsulfonyl)-5-(1H-pyrazolo[3,4-b]pyridin-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.600914
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1748598
• LogD (pH = 7.4): -2.622731
• Log P: 0.7201972
• Molar Refractivity: 96.8251 cm^3
• Polarizability: 38.349026 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.56
• LOG S: -3.36
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 3