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

• ChemBase ID: 572534
• Molecular Formular: C17H17N3O5S2
• Molecular Mass: 407.46398
• Monoisotopic Mass: 407.06096266
• SMILES: S(=O)(=O)(c1cc(n2nc(c3cscc3)cc2)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1ccc(n1)c1ccsc1)C(=O)O
• InChI: InChI=1S/C17H17N3O5S2/c1-25-6-4-18-27(23,24)15-9-13(17(21)22)8-14(10-15)20-5-2-16(19-20)12-3-7-26-11-12/h2-3,5,7-11,18H,4,6H2,1H3,(H,21,22)
• InChIKey: LKBQHQZCYBADEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6124957
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4268711
• LogD (pH = 7.4): -1.0274012
• Log P: 2.3128963
• Molar Refractivity: 101.644 cm^3
• Polarizability: 40.87655 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.54
• LOG S: -4.34
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7