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

• ChemBase编号: 854043
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(n(ncc1)C(C)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccnn1C(C)C
• InChI: InChI=1S/C15H24N4O3/c1-4-22-15(21)18-9-6-12(7-10-18)17-14(20)13-5-8-16-19(13)11(2)3/h5,8,11-12H,4,6-7,9-10H2,1-3H3,(H,17,20)
• InChIKey: WJNQCVKTYIUQAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.514563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3985923
• LogD (pH = 7.4): 0.3986057
• Log P: 0.39860588
• 摩尔折射率: 94.0759 cm^3
• 极化性: 31.388103 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: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5