4-{[1-(2,3-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 597528
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1(c(nc(n1)CCSC)CN1CC(=O)NCC1)c1c(c(ccc1)C)C
• Canonical SMILES: CSCCc1nn(c(n1)CN1CCNC(=O)C1)c1cccc(c1C)C
• InChI: InChI=1S/C18H25N5OS/c1-13-5-4-6-15(14(13)2)23-17(20-16(21-23)7-10-25-3)11-22-9-8-19-18(24)12-22/h4-6H,7-12H2,1-3H3,(H,19,24)
• InChIKey: KTHPOUYVJOSUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2,3-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-{[2-(2,3-dimethylphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• Synonyms: 4-({1-(2,3-dimethylphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6836352
• LogD (pH = 7.4): 2.7007813
• Log P: 2.7010045
• Molar Refractivity: 104.086 cm^3
• Polarizability: 39.766003 Å^3
• Polar Surface Area: 63.05 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: 2.21
• LOG S: -3.71
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6