5-{pyrazolo[1,5-a]pyrimidin-3-yl}thiophene-2-carboxylic acid

• ChemBase ID: 783638
• Molecular Formular: C11H7N3O2S
• Molecular Mass: 245.25718
• Monoisotopic Mass: 245.02589748
• SMILES: c1(c2n(nc1)cccn2)c1sc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1cnn2c1nccc2
• InChI: InChI=1S/C11H7N3O2S/c15-11(16)9-3-2-8(17-9)7-6-13-14-5-1-4-12-10(7)14/h1-6H,(H,15,16)
• InChIKey: FPDKJIXNLQLJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{pyrazolo[1,5-a]pyrimidin-3-yl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-{pyrazolo[1,5-a]pyrimidin-3-yl}thiophene-2-carboxylic acid
• Synonyms: 5-pyrazolo[1,5-a]pyrimidin-3-ylthiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 24.379362 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.329144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28937024
• LogD (pH = 7.4): -1.5527614
• Log P: 1.8673683
• Molar Refractivity: 72.84 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -1.83