2-(5-ethyl-1-benzofuran-3-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 754196
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H25N5O2/c1-2-16-3-4-19-18(11-16)17(13-27-19)12-20(26)24-8-5-23(6-9-24)7-10-25-15-21-14-22-25/h3-4,11,13-15H,2,5-10,12H2,1H3
• InChIKey: WMLATHFAIFQRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.72328424
• LogD (pH = 7.4): 1.7077926
• Log P: 1.758698
• Molar Refractivity: 115.6811 cm^3
• Polarizability: 40.482944 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -3.59
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6