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

• ChemBase编号: 382460
• 分子式: C19H15F3N4OS2
• 平均质量: 436.4738096
• 单一同位素质量: 436.06393778
• SMILES: n12c(C(=O)NC(c3nc(sc3)C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H15F3N4OS2/c1-10(15-8-28-11(2)24-15)23-17(27)16-9-29-18-25-14(7-26(16)18)12-4-3-5-13(6-12)19(20,21)22/h3-10H,1-2H3,(H,23,27)
• InChIKey: DAPBMTGOMMGFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8525922
• LogD (pH = 7.4): 3.8550282
• Log P: 3.8550591
• 摩尔折射率: 116.3363 cm^3
• 极化性: 39.70431 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: 4.63
• LOG S: -7.66
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4