2-(2,4-dichlorophenoxy)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase编号: 736745
• 分子式: C15H12Cl2N4O2
• 平均质量: 351.18738
• 单一同位素质量: 350.033731
• SMILES: c12n(ncc1CNC(=O)COc1c(cc(cc1)Cl)Cl)cccn2
• Canonical SMILES: O=C(NCc1cnn2c1nccc2)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl2N4O2/c16-11-2-3-13(12(17)6-11)23-9-14(22)19-7-10-8-20-21-5-1-4-18-15(10)21/h1-6,8H,7,9H2,(H,19,22)
• InChIKey: KUCZNBPGSRHCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.002932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3225617
• LogD (pH = 7.4): 2.3225708
• Log P: 2.3225806
• 摩尔折射率: 97.2625 cm^3
• 极化性: 33.24109 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.65
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5