2-({4-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase编号: 499942
• 分子式: C16H14F3N3O
• 平均质量: 321.2970696
• 单一同位素质量: 321.10889674
• SMILES: c1(c2c(nc(c1)NCCO)[nH]cc2)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OCCNc1cc(c2ccccc2C(F)(F)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H14F3N3O/c17-16(18,19)13-4-2-1-3-10(13)12-9-14(20-7-8-23)22-15-11(12)5-6-21-15/h1-6,9,23H,7-8H2,(H2,20,21,22)
• InChIKey: KNZBFQPVEFXART-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.928604
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6909244
• LogD (pH = 7.4): 3.1143126
• Log P: 3.1240048
• 摩尔折射率: 82.8497 cm^3
• 极化性: 31.309788 Å^3
• 极化表面积: 60.94 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: 2
• 质子供体: 3
• Log P: 3.4
• LOG S: -4.45
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4