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

• ChemBase编号: 780823
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H24N4O3/c1-5-22-15(21)18-8-6-17(7-9-18)14(20)10-19-13(4)11(2)12(3)16-19/h5-10H2,1-4H3
• InChIKey: DDBFNMFCVQQENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(trimethylpyrazol-1-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41171664
• LogD (pH = 7.4): 0.41393623
• Log P: 0.4139646
• 摩尔折射率: 94.1375 cm^3
• 极化性: 31.43888 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.31
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4