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

• ChemBase编号: 95902
• 分子式: C17H12Cl2F6N6OS
• 平均质量: 533.2781992
• 单一同位素质量: 532.00745471
• SMILES: n1(c(nnc1SCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CSc1nnc(n1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C17H12Cl2F6N6OS/c1-30-11(5-31-7-26-13(18)14(31)19)28-29-15(30)33-6-12(32)27-10-3-8(16(20,21)22)2-9(4-10)17(23,24)25/h2-4,7H,5-6H2,1H3,(H,27,32)
• InChIKey: LWSHPSVMVMOPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-2-({5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)acetamide
• 别名: N1-[3,5-di(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: MFCD00107868
• PubChem SID: 162082551
• PubChem CID: 2780612

理论计算性质

• LogD (pH = 5.5): 3.8316922
• LogD (pH = 7.4): 3.8332183
• Log P: 3.8332384
• 摩尔折射率: 115.2779 cm^3
• 极化性: 40.530415 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 13.217769
• 质子受体: 4
• 质子供体: 1