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

• ChemBase编号: 712784
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C15H21N5O2/c1-3-12-11-14(20-13(17-12)5-6-16-20)18-7-9-19(10-8-18)15(21)22-4-2/h5-6,11H,3-4,7-10H2,1-2H3
• InChIKey: CPFGCHZFAYRBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(5-ethylpyrazolo[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): 1.7322801
• LogD (pH = 7.4): 1.7323259
• Log P: 1.7323265
• 摩尔折射率: 93.3674 cm^3
• 极化性: 31.22652 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: 1.15
• LOG S: -2.4
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4