3-{5-[(4,5-dichloro-1H-imidazol-1-yl)sulfonyl]thiophen-2-yl}-1-methyl-5-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 95900
• 分子式: C12H7Cl2F3N4O2S2
• 平均质量: 431.2407896
• 单一同位素质量: 429.9339575
• SMILES: n1(S(=O)(=O)c2ccc(c3nn(C)c(c3)C(F)(F)F)s2)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)S(=O)(=O)c1ccc(s1)c1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H7Cl2F3N4O2S2/c1-20-8(12(15,16)17)4-6(19-20)7-2-3-9(24-7)25(22,23)21-5-18-10(13)11(21)14/h2-5H,1H3
• InChIKey: USRMCAMTQNZHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4,5-dichloro-1H-imidazol-1-yl)sulfonyl]thiophen-2-yl}-1-methyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-[5-(4,5-dichloroimidazol-1-ylsulfonyl)thiophen-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole
• 别名: 3-{5-[(4,5-dichloro-1H-imidazol-1-yl)sulphonyl]-2-thienyl}-1-methyl-5-(trifluoromethyl)-1H-pyrazole

登记号

• MDL号: MFCD00109748
• PubChem SID: 162082549
• PubChem CID: 2780609

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1293454
• LogD (pH = 7.4): 3.1293561
• Log P: 3.1293564
• 摩尔折射率: 98.2737 cm^3
• 极化性: 34.507984 Å^3
• 极化表面积: 69.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true