N-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

• ChemBase编号: 96482
• 分子式: C19H6F21N3O
• 平均质量: 691.2369072
• 单一同位素质量: 691.01755445
• SMILES: n1(c2ccc(cc2)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C19H6F21N3O/c20-11(21,14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40)10(44)41-6-1-3-7(4-2-6)43-9(13(25,26)27)5-8(42-43)12(22,23)24/h1-5H,(H,41,44)
• InChIKey: FIWIAAIUCLDVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
• IUPAC传统名: N-{4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl}-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
• 别名: N1-{4-[3,5-di(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide

登记号

• MDL号: MFCD00220974
• PubChem SID: 162083131
• PubChem CID: 2781581

理论计算性质

• Acid pKa: 12.01778
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 8.694508
• LogD (pH = 7.4): 8.694498
• Log P: 8.694508
• 摩尔折射率: 99.7538 cm^3
• 极化性: 35.947277 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false