ethyl 4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate

• ChemBase编号: 863983
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H23N5O2/c1-5-23-16(22)20-8-6-19(7-9-20)14-10-11(2)17-15-12(3)13(4)18-21(14)15/h10H,5-9H2,1-4H3
• InChIKey: QTNDYSSAROCHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6762614
• LogD (pH = 7.4): 1.6765782
• Log P: 1.6765822
• 摩尔折射率: 98.3732 cm^3
• 极化性: 32.904976 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: 1.54
• LOG S: -2.83
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3