N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide

• ChemBase ID: 728366
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1CNC(=O)C1CC1)SCc1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c1-27-18-11-9-17(10-12-18)25-19(13-22-20(26)16-7-8-16)23-24-21(25)28-14-15-5-3-2-4-6-15/h2-6,9-12,16H,7-8,13-14H2,1H3,(H,22,26)
• InChIKey: PEBHHROTGJHAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide
• Synonyms: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3490133
• LogD (pH = 7.4): 3.3490264
• Log P: 3.3490274
• Molar Refractivity: 122.2232 cm^3
• Polarizability: 43.239487 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -5.5
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7