2-(1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-2-yl)-1,3-thiazole

• ChemBase编号: 602342
• 分子式: C20H15F3N4OS2
• 平均质量: 448.4845096
• 单一同位素质量: 448.06393778
• SMILES: c1(n2c(nc(c2)c2cc(C(F)(F)F)ccc2)sc1)C(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)N1CCCC1c1nccs1
• InChI: InChI=1S/C20H15F3N4OS2/c21-20(22,23)13-4-1-3-12(9-13)14-10-27-16(11-30-19(27)25-14)18(28)26-7-2-5-15(26)17-24-6-8-29-17/h1,3-4,6,8-11,15H,2,5,7H2
• InChIKey: XTGFPVVMQDDERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-2-yl)-1,3-thiazole
• IUPAC传统名: 2-(1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidin-2-yl)-1,3-thiazole
• 别名: 3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9946134
• LogD (pH = 7.4): 3.9963326
• Log P: 3.9963546
• 摩尔折射率: 119.4339 cm^3
• 极化性: 40.898502 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -6.94
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3