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

• ChemBase编号: 614729
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(cnn1cc(cn2)CN1CCC(C(=O)OCC)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-27-21(26)18-8-10-24(11-9-18)14-16-12-22-20-19(13-23-25(20)15-16)17-6-4-3-5-7-17/h3-7,12-13,15,18H,2,8-11,14H2,1H3
• InChIKey: JAYMYVVJXHDVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 115.3521 cm^3
• 极化性: 41.479958 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8939221
• LogD (pH = 7.4): 2.5013158
• Log P: 2.8174074

Provided by Chembridge

• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.26