1-butyl-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one

• ChemBase ID: 349354
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C16H21N5O3S/c1-2-3-6-20-7-8-21(9-14(20)22)15(23)13-5-4-12(24-13)10-25-16-17-11-18-19-16/h4-5,11H,2-3,6-10H2,1H3,(H,17,18,19)
• InChIKey: UBVDNGMAKOCXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-butyl-4-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperazin-2-one
• Synonyms: 1-butyl-4-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperazin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.92
• Polar Surface Area: 95.33 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.834157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22022988
• LogD (pH = 7.4): 0.2065063
• Log P: 0.22058606
• Molar Refractivity: 97.022 cm^3
• Polarizability: 35.78413 Å^3
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 7