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

• ChemBase编号: 794941
• 分子式: C20H15F3N4OS
• 平均质量: 416.4195096
• 单一同位素质量: 416.09186678
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCCc1ccncc1
• InChI: InChI=1S/C20H15F3N4OS/c21-20(22,23)15-3-1-2-14(10-15)16-11-27-17(12-29-19(27)26-16)18(28)25-9-6-13-4-7-24-8-5-13/h1-5,7-8,10-12H,6,9H2,(H,25,28)
• InChIKey: QBLVBEGWJMQHLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3760345
• LogD (pH = 7.4): 3.4921975
• Log P: 3.4939542
• 摩尔折射率: 115.3136 cm^3
• 极化性: 39.174076 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: 4.11
• LOG S: -7.2
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5