3-{5-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 564700
• 分子式: C14H17F4N3O4
• 平均质量: 367.2960928
• 单一同位素质量: 367.11551892
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C14H17F4N3O4/c15-13(16)14(17,18)8-25-7-11(22)20-3-4-21-10(6-20)5-9(19-21)1-2-12(23)24/h5,13H,1-4,6-8H2,(H,23,24)
• InChIKey: HBVAKZAXRYXGOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3957574
• LogD (pH = 7.4): -2.97612
• Log P: 0.266963
• 摩尔折射率: 86.8504 cm^3
• 极化性: 28.637184 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.4
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8