2-(2-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase编号: 355648
• 分子式: C15H13ClN4O
• 平均质量: 300.74292
• 单一同位素质量: 300.07778874
• SMILES: c12n(ncc1CNC(=O)Cc1c(Cl)cccc1)cccn2
• Canonical SMILES: O=C(Cc1ccccc1Cl)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H13ClN4O/c16-13-5-2-1-4-11(13)8-14(21)18-9-12-10-19-20-7-3-6-17-15(12)20/h1-7,10H,8-9H2,(H,18,21)
• InChIKey: CBJYPCXWDDELON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(2-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• 别名: 2-(2-chlorophenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.855848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0359535
• LogD (pH = 7.4): 2.0359719
• Log P: 2.035972
• 摩尔折射率: 91.2175 cm^3
• 极化性: 30.592695 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.29
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4