(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

• ChemBase编号: 41326
• 分子式: C11H9ClF3N3OS
• 平均质量: 323.7218696
• 单一同位素质量: 323.01069526
• SMILES: c1(Sc2ncc(cc2Cl)C(F)(F)F)n(c(cn1)CO)C
• Canonical SMILES: OCc1cnc(n1C)Sc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N3OS/c1-18-7(5-19)4-17-10(18)20-9-8(12)2-6(3-16-9)11(13,14)15/h2-4,19H,5H2,1H3
• InChIKey: BKVKZXMHDHZGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol
• IUPAC传统名: (2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}-3-methylimidazol-4-yl)methanol
• 别名: 2-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]thio}-5-(hydroxymethyl)-1-methyl-1H-imidazole; (2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol; (2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-sulfanyl}-1-methyl-1H-imidazol-5-yl)methanol

登记号

• MDL号: MFCD00215151
• PubChem SID: 162046089
• PubChem CID: 2773909

理论计算性质

• Acid pKa: 14.388474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9405713
• LogD (pH = 7.4): 2.9624927
• Log P: 2.962781
• 摩尔折射率: 71.6954 cm^3
• 极化性: 26.368057 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 93 - 95 °C; 93-95°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%