6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 613950
• 分子式: C14H10F3N3O
• 平均质量: 293.2439096
• 单一同位素质量: 293.07759662
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C1N(Cc2ccc(nc2)C(F)(F)F)Cc2c1cccn2
• InChI: InChI=1S/C14H10F3N3O/c15-14(16,17)12-4-3-9(6-19-12)7-20-8-11-10(13(20)21)2-1-5-18-11/h1-6H,7-8H2
• InChIKey: DPNKIXJAOPFIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.968422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6561607
• LogD (pH = 7.4): 1.6567568
• Log P: 1.6567645
• 摩尔折射率: 68.8627 cm^3
• 极化性: 25.101152 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2