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

• ChemBase编号: 624080
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethylphenoxy)ethyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[2-(2-ethylphenoxy)ethyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[2-(2-ethylphenoxy)ethyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.231895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9982053
• LogD (pH = 7.4): 1.8051687
• Log P: 1.7896795
• 摩尔折射率: 93.6967 cm^3
• 极化性: 34.841522 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6