ethyl 4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate

• ChemBase编号: 361386
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n12c(nc(cc1N1CCN(C(=O)OCC)CC1)C)cc(n2)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C15H21N5O2/c1-4-22-15(21)19-7-5-18(6-8-19)14-10-11(2)16-13-9-12(3)17-20(13)14/h9-10H,4-8H2,1-3H3
• InChIKey: YUSWOENCXPEILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1627818
• LogD (pH = 7.4): 1.163156
• Log P: 1.1631608
• 摩尔折射率: 93.332 cm^3
• 极化性: 31.14969 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3