2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 724178
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1c([nH]nc1C)SCC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CSc1[nH]nc(n1)C)c1ccccc1C
• InChI: InChI=1S/C17H23N5OS/c1-12-6-4-5-7-15(12)21-8-9-22(13(2)10-21)16(23)11-24-17-18-14(3)19-20-17/h4-7,13H,8-11H2,1-3H3,(H,18,19,20)
• InChIKey: MPDPTXUXVUOFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• Synonyms: 2-methyl-4-(2-methylphenyl)-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.30871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0789707
• LogD (pH = 7.4): 3.0389962
• Log P: 3.0881329
• Molar Refractivity: 99.6325 cm^3
• Polarizability: 36.96372 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.73
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4