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

• ChemBase编号: 761443
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)cc(nc2c1cccc2)c1c[nH]nc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc(nc2c1cccc2)c1c[nH]nc1
• InChI: InChI=1S/C20H21N5O3/c1-2-28-20(27)25-9-7-24(8-10-25)19(26)16-11-18(14-12-21-22-13-14)23-17-6-4-3-5-15(16)17/h3-6,11-13H,2,7-10H2,1H3,(H,21,22)
• InChIKey: LJNLKNLYKLFMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(1H-pyrazol-4-yl)-4-quinolinyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.243678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8161795
• LogD (pH = 7.4): 1.8162583
• Log P: 1.8162656
• 摩尔折射率: 103.9962 cm^3
• 极化性: 41.60424 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.26
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4