ethyl 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-amido]piperidine-1-carboxylate

• ChemBase编号: 662831
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C18H30N4O3/c1-5-22-16(12-15(20-22)11-13(3)4)17(23)19-14-7-9-21(10-8-14)18(24)25-6-2/h12-14H,5-11H2,1-4H3,(H,19,23)
• InChIKey: DUOFJHSRVYCFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.528174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5454428
• LogD (pH = 7.4): 1.5455236
• Log P: 1.5455246
• 摩尔折射率: 108.0251 cm^3
• 极化性: 36.807457 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7