1-[3-(5-methylfuran-2-yl)butyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 793135
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(oc(cc1)C)C(CCN1CCN(CCn2ncnc2)CC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)CCn1cncn1)C
• InChI: InChI=1S/C17H27N5O/c1-15(17-4-3-16(2)23-17)5-6-20-7-9-21(10-8-20)11-12-22-14-18-13-19-22/h3-4,13-15H,5-12H2,1-2H3
• InChIKey: GHEKNWYUVUQRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)butyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)butyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1995062
• LogD (pH = 7.4): 0.5736715
• Log P: 1.5069267
• 摩尔折射率: 104.3395 cm^3
• 极化性: 35.061123 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.45
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7