6-(2-chlorophenyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 411710
• 分子式: C19H12ClF3N4OS
• 平均质量: 436.8379896
• 单一同位素质量: 436.03724436
• SMILES: n12c(C(=O)NC(C(F)(F)F)c3ncccc3)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cn2c(n1)scc2C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H12ClF3N4OS/c20-12-6-2-1-5-11(12)14-9-27-15(10-29-18(27)25-14)17(28)26-16(19(21,22)23)13-7-3-4-8-24-13/h1-10,16H,(H,26,28)
• InChIKey: WMEZMKCANCNXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.491847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.170045
• LogD (pH = 7.4): 4.150065
• Log P: 4.1800137
• 摩尔折射率: 114.0629 cm^3
• 极化性: 39.32366 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -7.07
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4