3-[4-(1H-pyrazol-1-yl)phenyl]-5-(thiomorpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 544810
• Molecular Formular: C20H19N3O4S2
• Molecular Mass: 429.51256
• Monoisotopic Mass: 429.0816981
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(n2nccc2)cc1)N1CCSCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCSCC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H19N3O4S2/c24-20(25)17-12-16(15-2-4-18(5-3-15)23-7-1-6-21-23)13-19(14-17)29(26,27)22-8-10-28-11-9-22/h1-7,12-14H,8-11H2,(H,24,25)
• InChIKey: LZMZDMNMGKDDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-pyrazol-1-yl)phenyl]-5-(thiomorpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[4-(pyrazol-1-yl)phenyl]-5-(thiomorpholine-4-sulfonyl)benzoic acid
• Synonyms: 4'-(1H-pyrazol-1-yl)-5-(thiomorpholin-4-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6725545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94931614
• LogD (pH = 7.4): -0.53939974
• Log P: 2.7784142
• Molar Refractivity: 114.1235 cm^3
• Polarizability: 45.64068 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -5.6
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4