N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide

• ChemBase编号: 572020
• 分子式: C12H16F4N4O2
• 平均质量: 324.2746528
• 单一同位素质量: 324.12093865
• SMILES: n12nc(cc1CNCC2)CNC(=O)COCC(C(F)F)(F)F
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)COCC(C(F)F)(F)F
• InChI: InChI=1S/C12H16F4N4O2/c13-11(14)12(15,16)7-22-6-10(21)18-4-8-3-9-5-17-1-2-20(9)19-8/h3,11,17H,1-2,4-7H2,(H,18,21)
• InChIKey: OFXFYQYHGCWXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• 别名: 2-(2,2,3,3-tetrafluoropropoxy)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.185423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3680468
• LogD (pH = 7.4): -0.69981515
• Log P: -0.27312526
• 摩尔折射率: 79.1947 cm^3
• 极化性: 25.724726 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.16
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7