3-[(2-methoxyethyl)sulfamoyl]-5-(3-methyl-1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 357138
• Molecular Formular: C14H17N3O5S
• Molecular Mass: 339.36688
• Monoisotopic Mass: 339.08889166
• SMILES: S(=O)(=O)(c1cc(n2nc(cc2)C)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ccc(n1)C)C(=O)O
• InChI: InChI=1S/C14H17N3O5S/c1-10-3-5-17(16-10)12-7-11(14(18)19)8-13(9-12)23(20,21)15-4-6-22-2/h3,5,7-9,15H,4,6H2,1-2H3,(H,18,19)
• InChIKey: USTUOYLRPZRINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethyl)sulfamoyl]-5-(3-methyl-1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-[(2-methoxyethyl)sulfamoyl]-5-(3-methylpyrazol-1-yl)benzoic acid
• Synonyms: 3-{[(2-methoxyethyl)amino]sulfonyl}-5-(3-methyl-1H-pyrazol-1-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6454194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2553458
• LogD (pH = 7.4): -2.7094166
• Log P: 0.41277048
• Molar Refractivity: 84.3655 cm^3
• Polarizability: 33.07819 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.42
• LOG S: -2.89
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 6