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

• ChemBase ID: 366555
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C14H19N5O2S/c1-3-19-7-6-18(9-12(19)20)8-11-4-5-13(21-11)22-14-16-15-10-17(14)2/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: KNRXKPMXMIMPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17870912
• LogD (pH = 7.4): 0.38228583
• Log P: 0.38560992
• Molar Refractivity: 86.9498 cm^3
• Polarizability: 32.498417 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -2.21
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5