N-[1-(pyridin-2-yl)propan-2-yl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 757010
• 分子式: C21H17F3N4OS
• 平均质量: 430.4460896
• 单一同位素质量: 430.10751684
• SMILES: n12c(C(=O)NC(Cc3ncccc3)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C21H17F3N4OS/c1-13(9-16-7-2-3-8-25-16)26-19(29)18-12-30-20-27-17(11-28(18)20)14-5-4-6-15(10-14)21(22,23)24/h2-8,10-13H,9H2,1H3,(H,26,29)
• InChIKey: SQJQFWHLCWBFKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.124166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8954544
• LogD (pH = 7.4): 3.9397576
• Log P: 3.9403527
• 摩尔折射率: 119.1546 cm^3
• 极化性: 41.00033 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -7.33
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5