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

• ChemBase ID: 666039
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C18H24N4OS/c1-24-18-21-20-16(22(18)13-14-8-4-2-5-9-14)12-19-17(23)15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,19,23)
• InChIKey: JNWKMOLTNXHCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.286196
• LogD (pH = 7.4): 3.2862234
• Log P: 3.2862241
• Molar Refractivity: 99.4169 cm^3
• Polarizability: 37.740135 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.66
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5