N-[2-(pyrazin-2-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 392957
• 分子式: C19H14F3N5OS
• 平均质量: 417.4075696
• 单一同位素质量: 417.08711575
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)NCCc1cnccn1
• InChI: InChI=1S/C19H14F3N5OS/c20-19(21,22)13-3-1-12(2-4-13)15-10-27-16(11-29-18(27)26-15)17(28)25-6-5-14-9-23-7-8-24-14/h1-4,7-11H,5-6H2,(H,25,28)
• InChIKey: FXNKKGDHWXPPEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(2-pyrazinyl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.01046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.304467
• LogD (pH = 7.4): 2.3060846
• Log P: 2.3061054
• 摩尔折射率: 112.5789 cm^3
• 极化性: 38.33651 Å^3
• 极化表面积: 72.18 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.73
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5