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

• ChemBase ID: 602494
• Molecular Formular: C19H16N4O2S
• Molecular Mass: 364.42094
• Monoisotopic Mass: 364.09939677
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O2S/c24-18(25)12-26-19-22-21-17(23(19)14-6-2-1-3-7-14)10-13-11-20-16-9-5-4-8-15(13)16/h1-9,11,20H,10,12H2,(H,24,25)
• InChIKey: OBKSQEZTGHSBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9582238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7569233
• LogD (pH = 7.4): 0.12610294
• Log P: 3.3112419
• Molar Refractivity: 112.9361 cm^3
• Polarizability: 40.36074 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -3.59
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6