methyl 6-phenyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 97670
• 分子式: C16H11F3N2O2
• 平均质量: 320.2659496
• 单一同位素质量: 320.07726226
• SMILES: n1c2c(c(cc1c1ccccc1)C(F)(F)F)cc([nH]2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H11F3N2O2/c1-23-15(22)13-7-10-11(16(17,18)19)8-12(20-14(10)21-13)9-5-3-2-4-6-9/h2-8H,1H3,(H,20,21)
• InChIKey: HWJOKZNAIXLZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-phenyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-phenyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: Methyl 6-phenyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 6-phenyl-4-(trifluoromethyl)-7-azaindole-2-carboxylate

登记号

• CAS号: 1146081-24-4
• PubChem SID: 162084255
• PubChem CID: 46779115

理论计算性质

• Acid pKa: 9.523608
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.053594
• LogD (pH = 7.4): 4.053237
• Log P: 4.0561996
• 摩尔折射率: 77.5809 cm^3
• 极化性: 30.336567 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon