ethyl 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 760355
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-21-15(12-14(18-21)11-13(3)4)16(22)19-7-9-20(10-8-19)17(23)24-6-2/h12-13H,5-11H2,1-4H3
• InChIKey: BCKOUWPTBMIMPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5894352
• LogD (pH = 7.4): 1.5895132
• Log P: 1.5895141
• 摩尔折射率: 103.5208 cm^3
• 极化性: 34.97393 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.51
• LOG S: -2.09
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6