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

• ChemBase编号: 657979
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)cc(c2cn(nc2)C)nc2c1cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc(nc2c1cccc2)c1cnn(c1)C
• InChI: InChI=1S/C21H23N5O3/c1-3-29-21(28)26-10-8-25(9-11-26)20(27)17-12-19(15-13-22-24(2)14-15)23-18-7-5-4-6-16(17)18/h4-7,12-14H,3,8-11H2,1-2H3
• InChIKey: CDZFBHXBFICBJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9398704
• LogD (pH = 7.4): 1.9399408
• Log P: 1.9399416
• 摩尔折射率: 119.2122 cm^3
• 极化性: 43.365635 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 2.72
• LOG S: -4.39
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4