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

• ChemBase编号: 664493
• 分子式: C14H9F4N3OS
• 平均质量: 343.2993728
• 单一同位素质量: 343.0402458
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NCC(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H9F4N3OS/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: YVXPBDLDZHUIFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.894017
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.916813
• LogD (pH = 7.4): 2.9184215
• Log P: 2.918442
• 摩尔折射率: 87.7957 cm^3
• 极化性: 28.57324 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: 4.06
• LOG S: -5.92
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3