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

• ChemBase编号: 577927
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1[nH]nc(c1)CCC
• InChI: InChI=1S/C14H22N4O3/c1-3-5-11-10-12(16-15-11)13(19)17-6-8-18(9-7-17)14(20)21-4-2/h10H,3-9H2,1-2H3,(H,15,16)
• InChIKey: FKFIYTVJOYFCOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.766743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82186645
• LogD (pH = 7.4): 0.8201926
• Log P: 0.82201105
• 摩尔折射率: 79.0076 cm^3
• 极化性: 29.558926 Å^3
• 极化表面积: 78.53 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: -0.22
• LOG S: -2.47
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5