ethyl 4-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 493512
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C15H22N4O3/c1-3-22-15(21)19-8-6-18(7-9-19)14(20)12-10(2)16-17-13(12)11-4-5-11/h11H,3-9H2,1-2H3,(H,16,17)
• InChIKey: PLKFRAGXLQOUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.8487425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37973785
• LogD (pH = 7.4): 0.3802147
• Log P: 0.38023606
• 摩尔折射率: 82.2453 cm^3
• 极化性: 30.59843 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4