2-{[4-(3-chlorophenyl)-5-(1-ethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 353074
• Molecular Formular: C15H14ClN5O2S
• Molecular Mass: 363.82196
• Monoisotopic Mass: 363.05567339
• SMILES: n1(c(c2cn(nc2)CC)nnc1SCC(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: CCn1ncc(c1)c1nnc(n1c1cccc(c1)Cl)SCC(=O)O
• InChI: InChI=1S/C15H14ClN5O2S/c1-2-20-8-10(7-17-20)14-18-19-15(24-9-13(22)23)21(14)12-5-3-4-11(16)6-12/h3-8H,2,9H2,1H3,(H,22,23)
• InChIKey: FLDSBQQNTZITDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-chlorophenyl)-5-(1-ethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(3-chlorophenyl)-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[4-(3-chlorophenyl)-5-(1-ethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7082503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8751083
• LogD (pH = 7.4): -0.6346555
• Log P: 2.6685581
• Molar Refractivity: 126.2454 cm^3
• Polarizability: 36.392727 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -3.46
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6