3-[(2-methoxyethyl)sulfamoyl]-5-[4-(1H-pyrazol-1-yl)phenyl]benzoic acid

• ChemBase ID: 624235
• Molecular Formular: C19H19N3O5S
• Molecular Mass: 401.43626
• Monoisotopic Mass: 401.10454172
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(n2nccc2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1ccc(cc1)n1cccn1)C(=O)O
• InChI: InChI=1S/C19H19N3O5S/c1-27-10-8-21-28(25,26)18-12-15(11-16(13-18)19(23)24)14-3-5-17(6-4-14)22-9-2-7-20-22/h2-7,9,11-13,21H,8,10H2,1H3,(H,23,24)
• InChIKey: WPEASFGQAHCDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethyl)sulfamoyl]-5-[4-(1H-pyrazol-1-yl)phenyl]benzoic acid
• IUPAC Traditional name: 3-[(2-methoxyethyl)sulfamoyl]-5-[4-(pyrazol-1-yl)phenyl]benzoic acid
• Synonyms: 5-{[(2-methoxyethyl)amino]sulfonyl}-4'-(1H-pyrazol-1-yl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 42.16433 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.673495
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.31841415
• LogD (pH = 7.4): -1.1715616
• Log P: 2.1466038
• Molar Refractivity: 104.9102 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 2.9
• LOG S: -4.6