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

• ChemBase编号: 97668
• 分子式: C14H9F3N2O2S
• 平均质量: 326.2936696
• 单一同位素质量: 326.0336832
• SMILES: s1cccc1c1cc(c2c(n1)[nH]c(c2)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)c1cccs1
• InChI: InChI=1S/C14H9F3N2O2S/c1-21-13(20)10-5-7-8(14(15,16)17)6-9(18-12(7)19-10)11-3-2-4-22-11/h2-6H,1H3,(H,18,19)
• InChIKey: XHIDSUTYCKJNGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1027511-29-0
• PubChem SID: 162084253
• PubChem CID: 45073318

理论计算性质

• Acid pKa: 9.490424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8330934
• LogD (pH = 7.4): 3.8302577
• Log P: 3.8333478
• 摩尔折射率: 74.4708 cm^3
• 极化性: 29.117443 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