ethyl 6-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 441101
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12c(cnn1cc(cn2)CN1CCC(CN2C(=O)CCC2)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C20H27N5O3/c1-2-28-20(27)17-11-22-25-14-16(10-21-19(17)25)12-23-8-5-15(6-9-23)13-24-7-3-4-18(24)26/h10-11,14-15H,2-9,12-13H2,1H3
• InChIKey: MQHQLSJHQLGQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.3674039
• LogD (pH = 7.4): 0.36011904
• Log P: 0.8959585
• 摩尔折射率: 116.5258 cm^3
• 极化性: 40.226704 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: -0.26
• LOG S: -3.1
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6