6-{1-[2-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 345515
• 分子式: C16H13F3N2O
• 平均质量: 306.2824296
• 单一同位素质量: 306.09799771
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CC(c1ccccc1C(F)(F)F)N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C16H13F3N2O/c1-10(11-5-2-3-7-13(11)16(17,18)19)21-9-14-12(15(21)22)6-4-8-20-14/h2-8,10H,9H2,1H3
• InChIKey: CPZOMXPZPGIUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{1-[2-(trifluoromethyl)phenyl]ethyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-{1-[2-(trifluoromethyl)phenyl]ethyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.956938
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.904579
• LogD (pH = 7.4): 2.9051542
• Log P: 2.9051616
• 摩尔折射率: 75.8104 cm^3
• 极化性: 27.727314 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: 2.78
• LOG S: -3.81
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2