1-(3-chlorophenyl)-4-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperazin-2-one

• ChemBase ID: 744440
• Molecular Formular: C16H18ClN5O2S
• Molecular Mass: 379.86442
• Monoisotopic Mass: 379.08697352
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN5O2S/c1-2-13-18-16(20-19-13)25-10-15(24)21-6-7-22(14(23)9-21)12-5-3-4-11(17)8-12/h3-5,8H,2,6-7,9-10H2,1H3,(H,18,19,20)
• InChIKey: CRJPJSIQZHQURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2481074
• LogD (pH = 7.4): 2.192772
• Log P: 2.2488742
• Molar Refractivity: 98.5644 cm^3
• Polarizability: 37.199097 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.98
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5