3-(3-amino-1H-indazol-1-yl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 459681
• Molecular Formular: C17H18N4O5S
• Molecular Mass: 390.41362
• Monoisotopic Mass: 390.0997907
• SMILES: n1(nc(c2c1cccc2)N)c1cc(S(=O)(=O)NCCOC)cc(C(=O)O)c1
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)n1nc(c2c1cccc2)N)C(=O)O
• InChI: InChI=1S/C17H18N4O5S/c1-26-7-6-19-27(24,25)13-9-11(17(22)23)8-12(10-13)21-15-5-3-2-4-14(15)16(18)20-21/h2-5,8-10,19H,6-7H2,1H3,(H2,18,20)(H,22,23)
• InChIKey: ATKKUJKOVMNRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6315386
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6043036
• LogD (pH = 7.4): -2.057172
• Log P: 1.1035882
• Molar Refractivity: 101.1156 cm^3
• Polarizability: 39.88428 Å^3
• Polar Surface Area: 136.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.56
• LOG S: -3.38
• Polar Surface Area: 136.54 Å^2
• Rotatable Bonds: 6