ethyl 1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-amido)piperidine-3-carboxylate

• ChemBase编号: 578775
• 分子式: C14H21ClN4O3
• 平均质量: 328.79454
• 单一同位素质量: 328.13021823
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)NC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C14H21ClN4O3/c1-4-22-14(21)10-6-5-7-19(8-10)17-13(20)12-11(15)9(2)16-18(12)3/h10H,4-8H2,1-3H3,(H,17,20)
• InChIKey: FOZGCZLTTAFQNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.970784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5081531
• LogD (pH = 7.4): 0.5081754
• Log P: 0.5081767
• 摩尔折射率: 94.1526 cm^3
• 极化性: 31.73744 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5