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

• ChemBase编号: 464188
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: c1(N2Cc3c(C2)cnn3CCO)nc(nc(c1C)C)C(F)(F)F
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5O/c1-8-9(2)19-13(14(15,16)17)20-12(8)21-6-10-5-18-22(3-4-23)11(10)7-21/h5,23H,3-4,6-7H2,1-2H3
• InChIKey: HBPVGIYYRXLSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1583922
• LogD (pH = 7.4): 2.1585815
• Log P: 2.1585839
• 摩尔折射率: 90.9721 cm^3
• 极化性: 28.060812 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.85
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3