5-oxo-1-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 336529
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12n(ncc1CNC(=O)C1CN(C(=O)C1)C(C)C)cccn2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H19N5O2/c1-10(2)19-9-11(6-13(19)21)15(22)17-7-12-8-18-20-5-3-4-16-14(12)20/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,17,22)
• InChIKey: OHGVDURCKLZLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• 别名: 1-isopropyl-5-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.994175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38298362
• LogD (pH = 7.4): -0.38296515
• Log P: -0.3829649
• 摩尔折射率: 91.455 cm^3
• 极化性: 30.688213 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: -1.06
• LOG S: -1.8
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4