1,2-dimethyl-4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine

• ChemBase编号: 794913
• 分子式: C19H19F3N4OS
• 平均质量: 408.4405696
• 单一同位素质量: 408.12316691
• SMILES: n12c(C(=O)N3CC(N(CC3)C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N4OS/c1-12-9-25(7-6-24(12)2)17(27)16-11-28-18-23-15(10-26(16)18)13-4-3-5-14(8-13)19(20,21)22/h3-5,8,10-12H,6-7,9H2,1-2H3
• InChIKey: WVNCOZODQNVPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine
• IUPAC传统名: 1,2-dimethyl-4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine
• 别名: 3-[(3,4-dimethyl-1-piperazinyl)carbonyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7296798
• LogD (pH = 7.4): 3.0558016
• Log P: 3.185863
• 摩尔折射率: 113.4685 cm^3
• 极化性: 38.65277 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.79
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2