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

• ChemBase编号: 782089
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-21-15(11-14(19-21)12(3)4)16(22)18-13-7-9-20(10-8-13)17(23)24-6-2/h11-13H,5-10H2,1-4H3,(H,18,22)
• InChIKey: USPXHVLABILWOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.519247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3568517
• LogD (pH = 7.4): 1.3569223
• Log P: 1.3569231
• 摩尔折射率: 103.45 cm^3
• 极化性: 34.973766 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.11
• LOG S: -2.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6