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

• ChemBase编号: 744793
• 分子式: C21H17F3N4OS
• 平均质量: 430.4460896
• 单一同位素质量: 430.10751684
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C(c1ccccn1)C
• InChI: InChI=1S/C21H17F3N4OS/c1-13(16-5-3-4-10-25-16)27(2)19(29)18-12-30-20-26-17(11-28(18)20)14-6-8-15(9-7-14)21(22,23)24/h3-13H,1-2H3
• InChIKey: VFWLUPCQCQDNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-2-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-2-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-[1-(2-pyridinyl)ethyl]-6-[4-(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): 4.0630946
• LogD (pH = 7.4): 4.078999
• Log P: 4.0792055
• 摩尔折射率: 119.427 cm^3
• 极化性: 40.997555 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: 3.65
• LOG S: -6.84
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4