ethyl 4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 445120
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(cnn1cc(cn2)CN1CCN(C(=O)OCC)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-27-20(26)24-10-8-23(9-11-24)14-16-12-21-19-18(13-22-25(19)15-16)17-6-4-3-5-7-17/h3-7,12-13,15H,2,8-11,14H2,1H3
• InChIKey: QXVDUXDYDFWLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6370398
• LogD (pH = 7.4): 2.2728822
• Log P: 2.2917078
• 摩尔折射率: 114.146 cm^3
• 极化性: 40.765415 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.61
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5