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

• ChemBase编号: 742667
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(cnn1cc(cn2)CN1CC(C(=O)OCC)CCC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-27-21(26)18-9-6-10-24(15-18)13-16-11-22-20-19(12-23-25(20)14-16)17-7-4-3-5-8-17/h3-5,7-8,11-12,14,18H,2,6,9-10,13,15H2,1H3
• InChIKey: NBCMLSDPEZRGKT-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-3-carboxylate
• IUPAC传统名: ethyl 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6767693
• LogD (pH = 7.4): 2.4120553
• Log P: 2.9733148
• 摩尔折射率: 115.1981 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.4
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6