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

• ChemBase编号: 846596
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: c1(C(F)(F)F)cc(c2c3c(nc(c2)NCCO)[nH]cc3)ccc1OC
• Canonical SMILES: OCCNc1cc(c2ccc(c(c2)C(F)(F)F)OC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H16F3N3O2/c1-25-14-3-2-10(8-13(14)17(18,19)20)12-9-15(21-6-7-24)23-16-11(12)4-5-22-16/h2-5,8-9,24H,6-7H2,1H3,(H2,21,22,23)
• InChIKey: NBMVJYZPYPAHLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9375
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2562299
• LogD (pH = 7.4): 2.9416676
• Log P: 2.9663336
• 摩尔折射率: 89.3129 cm^3
• 极化性: 33.852528 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.68
• LOG S: -4.9
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5