N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase ID: 730384
• Molecular Formular: C18H19N5OS2
• Molecular Mass: 385.50636
• Monoisotopic Mass: 385.10310225
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)CSc1ccccn1
• InChI: InChI=1S/C18H19N5OS2/c1-25-18-22-21-15(23(18)12-14-7-3-2-4-8-14)11-20-16(24)13-26-17-9-5-6-10-19-17/h2-10H,11-13H2,1H3,(H,20,24)
• InChIKey: PXQGRXJJRHLYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• Synonyms: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(2-pyridinylthio)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -4.39
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.5380893
• LogD (pH = 7.4): 2.5409272
• Log P: 2.540965
• Molar Refractivity: 108.7767 cm^3
• Polarizability: 41.02169 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.742813
• H Acceptors: 4