N'-(2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetyl)-3-(trifluoromethyl)benzohydrazide

• ChemBase编号: 95911
• 分子式: C20H15Cl2F3N4O3
• 平均质量: 487.2593096
• 单一同位素质量: 486.04733038
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1c(cccc1)OCC(=O)NNC(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(COc1ccccc1Cn1cnc(c1Cl)Cl)NNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H15Cl2F3N4O3/c21-17-18(22)29(11-26-17)9-13-4-1-2-7-15(13)32-10-16(30)27-28-19(31)12-5-3-6-14(8-12)20(23,24)25/h1-8,11H,9-10H2,(H,27,30)(H,28,31)
• InChIKey: HEGAOZAZUAXDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}acetyl)-3-(trifluoromethyl)benzohydrazide
• IUPAC传统名: N'-(2-{2-[(4,5-dichloroimidazol-1-yl)methyl]phenoxy}acetyl)-3-(trifluoromethyl)benzohydrazide
• 别名: N'1-[3-(trifluoromethyl)benzoyl]-2-{2-[(4,5-dichloro-1H-imidazol-1-yl)methyl]phenoxy}ethanohydrazide

登记号

• MDL号: MFCD00111869
• PubChem SID: 162082560
• PubChem CID: 2780627

理论计算性质

• Acid pKa: 7.3379607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.595084
• LogD (pH = 7.4): 3.3226206
• Log P: 3.6021452
• 摩尔折射率: 113.0742 cm^3
• 极化性: 41.730034 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true