1-(1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid

• ChemBase ID: 520158
• Molecular Formular: C11H7N3O2S
• Molecular Mass: 245.25718
• Monoisotopic Mass: 245.02589748
• SMILES: n1(nc(c2c1cccc2)C(=O)O)c1nccs1
• Canonical SMILES: OC(=O)c1nn(c2c1cccc2)c1nccs1
• InChI: InChI=1S/C11H7N3O2S/c15-10(16)9-7-3-1-2-4-8(7)14(13-9)11-12-5-6-17-11/h1-6H,(H,15,16)
• InChIKey: OGGJNDUQFTXDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)indazole-3-carboxylic acid
• Synonyms: 1-(1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -3.42

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1243408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1014009
• LogD (pH = 7.4): -0.99581915
• Log P: 2.273524
• Molar Refractivity: 62.3133 cm^3
• Polarizability: 24.39173 Å^3
• Polar Surface Area: 68.01 Å^2