1-ethyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 603022
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c12n(ncc1CNC(=O)C1CN(C(=O)C1)CC)cccn2
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C14H17N5O2/c1-2-18-9-10(6-12(18)20)14(21)16-7-11-8-17-19-5-3-4-15-13(11)19/h3-5,8,10H,2,6-7,9H2,1H3,(H,16,21)
• InChIKey: JDBZSGMMCBNGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• 别名: 1-ethyl-5-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.9195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79955864
• LogD (pH = 7.4): -0.79954016
• Log P: -0.7995399
• 摩尔折射率: 87.0362 cm^3
• 极化性: 28.856417 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.4
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4