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

• ChemBase编号: 579848
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12n(ncc1CNC(=O)C1CN(C(=O)C1)Cc1cnccc1)cccn2
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H18N6O2/c25-16-7-14(12-23(16)11-13-3-1-4-19-8-13)18(26)21-9-15-10-22-24-6-2-5-20-17(15)24/h1-6,8,10,14H,7,9,11-12H2,(H,21,26)
• InChIKey: WPUGDKSQHZHDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.73706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7218402
• LogD (pH = 7.4): -0.6505571
• Log P: -0.6495472
• 摩尔折射率: 104.7433 cm^3
• 极化性: 35.69056 Å^3
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.73
• LOG S: -0.29
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 5