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

• ChemBase编号: 424395
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H22N4O3/c1-2-21-14(20)18-8-6-17(7-9-18)13(19)5-3-4-12-10-15-16-11-12/h10-11H,2-9H2,1H3,(H,15,16)
• InChIKey: VDZAJCSYYDMFAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49469414
• LogD (pH = 7.4): 0.4948361
• Log P: 0.49483794
• 摩尔折射率: 78.5641 cm^3
• 极化性: 29.83456 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.57
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6