2-{5-[8-(trifluoromethyl)quinolin-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 402782
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: c12c(CN(C2)c2c3c(c(C(F)(F)F)ccc3)ncc2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O/c18-17(19,20)13-3-1-2-12-14(4-5-21-16(12)13)23-9-11-8-22-24(6-7-25)15(11)10-23/h1-5,8,25H,6-7,9-10H2
• InChIKey: HWWBPWAEGSWVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[8-(trifluoromethyl)quinolin-4-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[8-(trifluoromethyl)quinolin-4-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.3948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3495955
• LogD (pH = 7.4): 2.1971002
• Log P: 2.2502525
• 摩尔折射率: 98.622 cm^3
• 极化性: 32.67503 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: 1.32
• LOG S: -2.87
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3