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

• ChemBase编号: 455036
• 分子式: C19H19F3N4OS
• 平均质量: 408.4405696
• 单一同位素质量: 408.12316691
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4OS/c1-24-8-7-14(9-24)25(2)17(27)16-11-28-18-23-15(10-26(16)18)12-3-5-13(6-4-12)19(20,21)22/h3-6,10-11,14H,7-9H2,1-2H3
• InChIKey: PJYXNHSNWJTANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-(1-methyl-3-pyrrolidinyl)-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): 0.4126147
• LogD (pH = 7.4): 2.1790936
• Log P: 2.889015
• 摩尔折射率: 113.5853 cm^3
• 极化性: 38.651863 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.65
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3