5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 751622
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(nn2c(c1)CN(C(Cc1cc(C(F)(F)F)ccc1)C)CC2)C(=O)O
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-11(7-12-3-2-4-13(8-12)17(18,19)20)22-5-6-23-14(10-22)9-15(21-23)16(24)25/h2-4,8-9,11H,5-7,10H2,1H3,(H,24,25)
• InChIKey: NVDIKLOKYKZGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1325257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72015476
• LogD (pH = 7.4): 0.45631078
• Log P: 0.7206134
• 摩尔折射率: 98.0569 cm^3
• 极化性: 31.904015 Å^3
• 极化表面积: 58.36 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: 1.25
• LOG S: -2.85
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4