ethyl 6-{[3-(2-phenylethyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 668478
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c12c(cnn1cc(cn2)CN1CC(CCc2ccccc2)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-2-29-23(28)21-14-25-27-17-20(13-24-22(21)27)16-26-12-6-9-19(15-26)11-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,17,19H,2,6,9-12,15-16H2,1H3
• InChIKey: AFVBRZWVWKUNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{[3-(2-phenylethyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-{[3-(2-phenylethyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-{[3-(2-phenylethyl)-1-piperidinyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3150388
• LogD (pH = 7.4): 3.0657554
• Log P: 4.1929345
• 摩尔折射率: 125.0008 cm^3
• 极化性: 43.70762 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.67
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8