1-{1-[3-(furan-2-yl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 378425
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(nn1c1ccc(cc1)OC)c1occc1)C(N1CCN(CC1)C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C(N1CCN(CC1)C)C)c1ccco1
• InChI: InChI=1S/C20H25N5O2/c1-15(24-12-10-23(2)11-13-24)20-21-19(18-5-4-14-27-18)22-25(20)16-6-8-17(26-3)9-7-16/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: DTYWWIKKRDLEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(furan-2-yl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[5-(furan-2-yl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl}-4-methylpiperazine
• Synonyms: 1-{1-[3-(2-furyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7042633
• LogD (pH = 7.4): 2.4424918
• Log P: 2.9897878
• Molar Refractivity: 116.2727 cm^3
• Polarizability: 41.411182 Å^3
• Polar Surface Area: 59.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.73
• LOG S: -3.2
• Polar Surface Area: 59.56 Å^2
• Rotatable Bonds: 5