6-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 331936
• 分子式: C14H9ClF3N3OS
• 平均质量: 359.7539696
• 单一同位素质量: 359.01069526
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCC(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H9ClF3N3OS/c15-9-3-1-8(2-4-9)10-5-21-11(6-23-13(21)20-10)12(22)19-7-14(16,17)18/h1-6H,7H2,(H,19,22)
• InChIKey: HQXZIIYSSMRWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.891257
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3781629
• LogD (pH = 7.4): 3.3797643
• Log P: 3.3797848
• 摩尔折射率: 92.3841 cm^3
• 极化性: 30.713884 Å^3
• 极化表面积: 46.4 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: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.29
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3