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

• ChemBase编号: 457800
• 分子式: C15H18F3N5O
• 平均质量: 341.3315296
• 单一同位素质量: 341.14634488
• SMILES: c12c(CN(c3nc(nc(c3)C(C)C)C(F)(F)F)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C15H18F3N5O/c1-9(2)11-5-13(21-14(20-11)15(16,17)18)22-7-10-6-19-23(3-4-24)12(10)8-22/h5-6,9,24H,3-4,7-8H2,1-2H3
• InChIKey: MSCHHGFUTLRKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-(propan-2-yl)-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-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[6-isopropyl-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): 2.8442752
• LogD (pH = 7.4): 2.8444066
• Log P: 2.8444083
• 摩尔折射率: 95.1323 cm^3
• 极化性: 29.933598 Å^3
• 极化表面积: 67.07 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: 0.36
• LOG S: -2.0
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4