1-{[3-(furan-2-yl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 561766
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1cnn(c1)CCN1CCN(Cc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: c1cc(CN2CCN(CC2)CCn2cncn2)cc(c1)c1ccco1
• InChI: InChI=1S/C19H23N5O/c1-3-17(13-18(4-1)19-5-2-12-25-19)14-23-8-6-22(7-9-23)10-11-24-16-20-15-21-24/h1-5,12-13,15-16H,6-11,14H2
• InChIKey: JJLGJRMTCXSQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(furan-2-yl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-{[3-(furan-2-yl)phenyl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-[3-(2-furyl)benzyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47067425
• LogD (pH = 7.4): 1.2957127
• Log P: 2.0122955
• Molar Refractivity: 110.3444 cm^3
• Polarizability: 38.809795 Å^3
• Polar Surface Area: 50.33 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: 1.22
• LOG S: -1.69
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 6