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

• ChemBase ID: 555025
• Molecular Formular: C15H14ClN5O2S
• Molecular Mass: 363.82196
• Monoisotopic Mass: 363.05567339
• SMILES: c1(n(c(nn1)SCC(=O)O)c1c(Cl)cccc1)C(n1nccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)C(n1cccn1)C
• InChI: InChI=1S/C15H14ClN5O2S/c1-10(20-8-4-7-17-20)14-18-19-15(24-9-13(22)23)21(14)12-6-3-2-5-11(12)16/h2-8,10H,9H2,1H3,(H,22,23)
• InChIKey: QVKJYHYDDCRXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6522505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7930957
• LogD (pH = 7.4): -0.676546
• Log P: 2.5156517
• Molar Refractivity: 114.8287 cm^3
• Polarizability: 35.742382 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -2.8
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6