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

• ChemBase编号: 528572
• 分子式: C20H15F3N4OS
• 平均质量: 416.4195096
• 单一同位素质量: 416.09186678
• SMILES: n12c(C(=O)N(Cc3ncccc3)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C20H15F3N4OS/c1-26(10-15-7-2-3-8-24-15)18(28)17-12-29-19-25-16(11-27(17)19)13-5-4-6-14(9-13)20(21,22)23/h2-9,11-12H,10H2,1H3
• InChIKey: NMUMJSCIYZCTSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4911716
• LogD (pH = 7.4): 3.5101936
• Log P: 3.510441
• 摩尔折射率: 114.9331 cm^3
• 极化性: 39.17314 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 3.34
• LOG S: -6.38
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4