methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-14-carboxylate

• ChemBase编号: 37996
• 分子式: C17H12F3N3O2
• 平均质量: 347.2912896
• 单一同位素质量: 347.0881613
• SMILES: n12c(c3c(nc1cc(n2)C(=O)OC)c1c(CC3)cccc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1nn2c(c1)nc1c(c2C(F)(F)F)CCc2c1cccc2
• InChI: InChI=1S/C17H12F3N3O2/c1-25-16(24)12-8-13-21-14-10-5-3-2-4-9(10)6-7-11(14)15(17(18,19)20)23(13)22-12/h2-5,8H,6-7H2,1H3
• InChIKey: LBEZGOKIWFFCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-14-carboxylate
• IUPAC传统名: methyl 11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(17),2(7),3,5,10,13,15-heptaene-14-carboxylate
• 别名: Methyl 7-(trifluoromethyl)-5,6-dihydrobenzo-[h]pyrazolo[5,1-b]quinazoline-10-carboxylate

登记号

• MDL号: MFCD01528573
• PubChem SID: 161001303
• PubChem CID: 702240

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.236342
• LogD (pH = 7.4): 4.236342
• Log P: 4.236342
• 摩尔折射率: 94.3225 cm^3
• 极化性: 31.648758 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false