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

• ChemBase编号: 542584
• 分子式: C20H21F3N4OS
• 平均质量: 422.4671496
• 单一同位素质量: 422.13881697
• SMILES: n12c(C(=O)N3CCN(CC3)CCC)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4OS/c1-2-7-25-8-10-26(11-9-25)18(28)17-13-29-19-24-16(12-27(17)19)14-3-5-15(6-4-14)20(21,22)23/h3-6,12-13H,2,7-11H2,1H3
• InChIKey: VAEPGDOWGUPHHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-4-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine
• IUPAC传统名: 1-propyl-4-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine
• 别名: 3-[(4-propyl-1-piperazinyl)carbonyl]-6-[4-(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): 1.907479
• LogD (pH = 7.4): 3.4206336
• Log P: 3.6486185
• 摩尔折射率: 118.3223 cm^3
• 极化性: 40.47683 Å^3
• 极化表面积: 40.85 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: 4.43
• LOG S: -5.23
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2