1-[(5-phenylthiophen-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 314714
• Molecular Formular: C19H23N5S
• Molecular Mass: 353.48442
• Monoisotopic Mass: 353.16741676
• SMILES: s1c(ccc1CN1CCN(CCn2ncnc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H23N5S/c1-2-4-17(5-3-1)19-7-6-18(25-19)14-23-10-8-22(9-11-23)12-13-24-16-20-15-21-24/h1-7,15-16H,8-14H2
• InChIKey: HGZHCVIMXNIUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-phenylthiophen-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[(5-phenylthiophen-2-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-[(5-phenyl-2-thienyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18460046
• LogD (pH = 7.4): 1.9586425
• Log P: 2.8616362
• Molar Refractivity: 114.6275 cm^3
• Polarizability: 40.601135 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -2.25
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6