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

• ChemBase编号: 630085
• 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)C(C)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H21F3N4OS/c1-13(2)25-7-9-26(10-8-25)18(28)17-12-29-19-24-16(11-27(17)19)14-3-5-15(6-4-14)20(21,22)23/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: CBUICLGUPFEKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-4-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine
• IUPAC传统名: 1-isopropyl-4-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperazine
• 别名: 3-[(4-isopropyl-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): 1.8342978
• LogD (pH = 7.4): 3.3282292
• Log P: 3.542671
• 摩尔折射率: 118.2171 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.16
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2