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

• ChemBase编号: 758065
• 分子式: C19H13F3N4OS
• 平均质量: 402.3929296
• 单一同位素质量: 402.07621672
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCc1ccncc1
• InChI: InChI=1S/C19H13F3N4OS/c20-19(21,22)14-3-1-2-13(8-14)15-10-26-16(11-28-18(26)25-15)17(27)24-9-12-4-6-23-7-5-12/h1-8,10-11H,9H2,(H,24,27)
• InChIKey: FKSBUAAXPCXBPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.94655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.093992
• LogD (pH = 7.4): 3.2036517
• Log P: 3.2052932
• 摩尔折射率: 110.5586 cm^3
• 极化性: 37.348194 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.73
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4