methyl 5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 314692
• 分子式: C13H15F4N3O4
• 平均质量: 353.2695128
• 单一同位素质量: 353.09986886
• SMILES: c1(nn2c(c1)CN(C(=O)COCC(C(F)F)(F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C13H15F4N3O4/c1-23-11(22)9-4-8-5-19(2-3-20(8)18-9)10(21)6-24-7-13(16,17)12(14)15/h4,12H,2-3,5-7H2,1H3
• InChIKey: QWYDYOWKPQWTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2,2,3,3-tetrafluoropropoxy)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 19.741402
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50005716
• LogD (pH = 7.4): 0.50005734
• Log P: 0.50005734
• 摩尔折射率: 83.0189 cm^3
• 极化性: 27.06681 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.35
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6