2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 95901
• 分子式: C16H13Cl2F3N6OS
• 平均质量: 465.2802296
• 单一同位素质量: 464.02007009
• SMILES: n1(c(nnc1SCC(=O)Nc1c(cccc1)C(F)(F)F)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)CSc1nnc(n1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C16H13Cl2F3N6OS/c1-26-11(6-27-8-22-13(17)14(27)18)24-25-15(26)29-7-12(28)23-10-5-3-2-4-9(10)16(19,20)21/h2-5,8H,6-7H2,1H3,(H,23,28)
• InChIKey: NKDJUXNRSAYBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-({5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
• 别名: N1-[2-(trifluoromethyl)phenyl]-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide

登记号

• MDL号: MFCD00109943
• PubChem SID: 162082550
• PubChem CID: 2780611

理论计算性质

• Acid pKa: 12.446305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9538436
• LogD (pH = 7.4): 2.9553666
• Log P: 2.95539
• 摩尔折射率: 109.3042 cm^3
• 极化性: 39.0338 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true