N-{[3-(methylsulfanyl)phenyl]methyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 404580
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-26-18-11-5-9-17(13-18)14-21-20(25)19-15-24(23-22-19)12-6-10-16-7-3-2-4-8-16/h2-5,7-9,11,13,15H,6,10,12,14H2,1H3,(H,21,25)
• InChIKey: ATBZXEFWOZQKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[3-(methylsulfanyl)phenyl]methyl}-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(methylthio)benzyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2907896
• LogD (pH = 7.4): 4.2907705
• Log P: 4.29079
• Molar Refractivity: 118.2616 cm^3
• Polarizability: 40.380913 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -6.31
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7