3-[(2-methoxyethyl)sulfamoyl]-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-2-yl}benzoic acid

• ChemBase ID: 390971
• Molecular Formular: C16H20N4O5S
• Molecular Mass: 380.4188
• Monoisotopic Mass: 380.11544076
• SMILES: S(=O)(=O)(c1cc(n2nc3c(c2)CNCC3)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1cc2c(n1)CCNC2)C(=O)O
• InChI: InChI=1S/C16H20N4O5S/c1-25-5-4-18-26(23,24)14-7-11(16(21)22)6-13(8-14)20-10-12-9-17-3-2-15(12)19-20/h6-8,10,17-18H,2-5,9H2,1H3,(H,21,22)
• InChIKey: CHKAKJZLXASZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethyl)sulfamoyl]-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-2-yl}benzoic acid
• IUPAC Traditional name: 3-[(2-methoxyethyl)sulfamoyl]-5-{4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-2-yl}benzoic acid
• Synonyms: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.611711
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.3476975
• LogD (pH = 7.4): -2.367509
• Log P: -2.3452282
• Molar Refractivity: 95.7538 cm^3
• Polarizability: 37.54757 Å^3
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.14
• LOG S: -2.09
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 6