2-{5-[3-(trifluoromethyl)pyridin-2-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 319683
• 分子式: C13H13F3N4O
• 平均质量: 298.2637296
• 单一同位素质量: 298.10414572
• SMILES: c12c(CN(c3c(C(F)(F)F)cccn3)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C13H13F3N4O/c14-13(15,16)10-2-1-3-17-12(10)19-7-9-6-18-20(4-5-21)11(9)8-19/h1-3,6,21H,4-5,7-8H2
• InChIKey: IVLQFGNNVWDEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(trifluoromethyl)pyridin-2-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[3-(trifluoromethyl)pyridin-2-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[3-(trifluoromethyl)pyridin-2-yl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2315404
• LogD (pH = 7.4): 1.4653174
• Log P: 1.4693829
• 摩尔折射率: 82.8573 cm^3
• 极化性: 25.385817 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.49
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3