1-[3-carboxy-5-(thiomorpholine-4-sulfonyl)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 681730
• Molecular Formular: C15H15N3O6S2
• Molecular Mass: 397.4261
• Monoisotopic Mass: 397.04022722
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)C(=O)O)cc(C(=O)O)c1)N1CCSCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C15H15N3O6S2/c19-14(20)10-5-12(18-9-11(8-16-18)15(21)22)7-13(6-10)26(23,24)17-1-3-25-4-2-17/h5-9H,1-4H2,(H,19,20)(H,21,22)
• InChIKey: MQDOHAYAWTXOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-carboxy-5-(thiomorpholine-4-sulfonyl)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[3-carboxy-5-(thiomorpholine-4-sulfonyl)phenyl]pyrazole-4-carboxylic acid
• Synonyms: 1-[3-carboxy-5-(thiomorpholin-4-ylsulfonyl)phenyl]-1H-pyrazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2000093
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1725533
• LogD (pH = 7.4): -5.950096
• Log P: 0.7887718
• Molar Refractivity: 96.2435 cm^3
• Polarizability: 37.21284 Å^3
• Polar Surface Area: 129.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.98
• LOG S: -3.79
• Polar Surface Area: 129.8 Å^2
• Rotatable Bonds: 4