6-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 426707
• 分子式: C15H10F4N2O
• 平均质量: 310.2463128
• 单一同位素质量: 310.07292583
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: O=C1N(Cc2cccc(c2F)C(F)(F)F)Cc2c1cccn2
• InChI: InChI=1S/C15H10F4N2O/c16-13-9(3-1-5-11(13)15(17,18)19)7-21-8-12-10(14(21)22)4-2-6-20-12/h1-6H,7-8H2
• InChIKey: KHCQIXQZPANUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-fluoro-3-(trifluoromethyl)benzyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.968246
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6307032
• LogD (pH = 7.4): 2.6312811
• Log P: 2.6312885
• 摩尔折射率: 71.608 cm^3
• 极化性: 25.743454 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.7
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2