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

• ChemBase编号: 786484
• 分子式: C13H12ClF3N4O
• 平均质量: 332.7087896
• 单一同位素质量: 332.06517336
• SMILES: c12c(CN(c3ncc(C(F)(F)F)cc3Cl)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H12ClF3N4O/c14-10-3-9(13(15,16)17)5-18-12(10)20-6-8-4-19-21(1-2-22)11(8)7-20/h3-5,22H,1-2,6-7H2
• InChIKey: YXMQMOZQBNUARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-chloro-5-(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-chloro-5-(trifluoromethyl)pyridin-2-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[3-chloro-5-(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): 2.069749
• LogD (pH = 7.4): 2.073381
• Log P: 2.0734274
• 摩尔折射率: 87.6621 cm^3
• 极化性: 27.389645 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: 2.66
• LOG S: -3.9
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3