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

• ChemBase ID: 338665
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n1(c(nnc1SCC(=O)O)Cc1cnccc1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)Cc1cccnc1
• InChI: InChI=1S/C18H18N4O2S/c1-13(15-7-3-2-4-8-15)22-16(10-14-6-5-9-19-11-14)20-21-18(22)25-12-17(23)24/h2-9,11,13H,10,12H2,1H3,(H,23,24)
• InChIKey: OHOHRPDFUDBRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -2.72

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6680837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9647433
• LogD (pH = 7.4): -0.58319545
• Log P: 1.422065
• Molar Refractivity: 98.6272 cm^3
• Polarizability: 37.189793 Å^3
• Polar Surface Area: 80.9 Å^2