ethyl 1-(3-cyclopropyl-1H-pyrazole-5-amido)piperidine-3-carboxylate

• ChemBase编号: 521036
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)NN2CC(C(=O)OCC)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H22N4O3/c1-2-22-15(21)11-4-3-7-19(9-11)18-14(20)13-8-12(16-17-13)10-5-6-10/h8,10-11H,2-7,9H2,1H3,(H,16,17)(H,18,20)
• InChIKey: IRPLLHLHLJHOKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.569161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56012255
• LogD (pH = 7.4): 0.557391
• Log P: 0.5602522
• 摩尔折射率: 81.531 cm^3
• 极化性: 30.951874 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.51
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6