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

• ChemBase编号: 332596
• 分子式: C13H17F3N4O3
• 平均质量: 334.2942896
• 单一同位素质量: 334.12527508
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N4O3/c1-2-23-12(22)20-5-3-8(4-6-20)17-11(21)9-7-10(19-18-9)13(14,15)16/h7-8H,2-6H2,1H3,(H,17,21)(H,18,19)
• InChIKey: FICKULJRDCVYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.365435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7646682
• LogD (pH = 7.4): 0.7217427
• Log P: 0.7652457
• 摩尔折射率: 75.2942 cm^3
• 极化性: 27.354752 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.08
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5