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

• ChemBase ID: 615003
• Molecular Formular: C19H20N4O4S
• Molecular Mass: 400.4515
• Monoisotopic Mass: 400.12052614
• SMILES: S(=O)(=O)(c1cc(n2ncc3c2nccc3)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)n1ncc2c1nccc2
• InChI: InChI=1S/C19H20N4O4S/c24-19(25)15-10-16(23-18-14(13-21-23)6-5-7-20-18)12-17(11-15)28(26,27)22-8-3-1-2-4-9-22/h5-7,10-13H,1-4,8-9H2,(H,24,25)
• InChIKey: ABZNTALFOFZBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.2336323
• Molar Refractivity: 104.4936 cm^3
• Polarizability: 41.29407 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6009998
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33865836
• LogD (pH = 7.4): -1.1092657

供应商提供(Chembridge)

• Log P: 3.41
• LOG S: -5.03
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1