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

• ChemBase编号: 700826
• 分子式: C18H15F3N6OS
• 平均质量: 420.4115096
• 单一同位素质量: 420.09801479
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H15F3N6OS/c19-18(20,21)13-3-1-2-12(8-13)9-27-11-15(24-25-27)16(28)22-5-4-14-10-26-6-7-29-17(26)23-14/h1-3,6-8,10-11H,4-5,9H2,(H,22,28)
• InChIKey: CGMZODIHRACCIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.717902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.926205
• LogD (pH = 7.4): 2.9454117
• Log P: 2.945681
• 摩尔折射率: 123.752 cm^3
• 极化性: 36.647217 Å^3
• 极化表面积: 77.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -6.77
• 极化表面积: 77.11 Å^2