1-[2-(2-ethylphenoxy)ethyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 624080
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2c(CC)cccc2)nc[nH]n1
• Canonical SMILES: CCc1ccccc1OCCN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H23N5O2/c1-2-14-5-3-4-6-15(14)24-12-11-21-7-9-22(10-8-21)17(23)16-18-13-19-20-16/h3-6,13H,2,7-12H2,1H3,(H,18,19,20)
• InChIKey: YTGCFOXXTSBYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-ethylphenoxy)ethyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[2-(2-ethylphenoxy)ethyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-[2-(2-ethylphenoxy)ethyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.231895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9982053
• LogD (pH = 7.4): 1.8051687
• Log P: 1.7896795
• Molar Refractivity: 93.6967 cm^3
• Polarizability: 34.841522 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.63
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6