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

• ChemBase ID: 513165
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: n1(c(c2cn(nc2)CC)nnc1SCC(=O)O)c1ccccc1
• Canonical SMILES: CCn1ncc(c1)c1nnc(n1c1ccccc1)SCC(=O)O
• InChI: InChI=1S/C15H15N5O2S/c1-2-19-9-11(8-16-19)14-17-18-15(23-10-13(21)22)20(14)12-6-4-3-5-7-12/h3-9H,2,10H2,1H3,(H,21,22)
• InChIKey: OBUSNCKXBMHDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7806137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34126455
• LogD (pH = 7.4): -1.2077228
• Log P: 2.0645134
• Molar Refractivity: 121.4406 cm^3
• Polarizability: 34.496395 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: 1.63
• LOG S: -2.6
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6