ethyl 4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine-1-carboxylate

• ChemBase编号: 787885
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C(n1cccn1)CC
• InChI: InChI=1S/C14H22N4O3/c1-3-12(18-7-5-6-15-18)13(19)16-8-10-17(11-9-16)14(20)21-4-2/h5-7,12H,3-4,8-11H2,1-2H3
• InChIKey: RADNPJUBXCSQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(pyrazol-1-yl)butanoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[2-(1H-pyrazol-1-yl)butanoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66079384
• LogD (pH = 7.4): 0.660897
• Log P: 0.6608983
• 摩尔折射率: 88.373 cm^3
• 极化性: 29.83518 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.78
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5