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

• ChemBase编号: 717262
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(nc(cc1N1CCN(C(=O)OCC)CC1)c1ccccc1)cc(n2)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-3-27-20(26)24-11-9-23(10-12-24)19-14-17(16-7-5-4-6-8-16)21-18-13-15(2)22-25(18)19/h4-8,13-14H,3,9-12H2,1-2H3
• InChIKey: OSPFTFSNFIOKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(2-methyl-5-phenylpyrazolo[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): 3.0645478
• LogD (pH = 7.4): 3.0648623
• Log P: 3.0648663
• 摩尔折射率: 113.5047 cm^3
• 极化性: 40.294025 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4