4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-dimethylpiperazine

• ChemBase编号: 600555
• 分子式: C18H19ClN4OS
• 平均质量: 374.88766
• 单一同位素质量: 374.09680993
• SMILES: n12c(C(=O)N3CC(N(CC3)C)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4OS/c1-12-9-22(8-7-21(12)2)17(24)16-11-25-18-20-15(10-23(16)18)13-5-3-4-6-14(13)19/h3-6,10-12H,7-9H2,1-2H3
• InChIKey: SIDDREDWSFCBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-dimethylpiperazine
• IUPAC传统名: 4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,2-dimethylpiperazine
• 别名: 6-(2-chlorophenyl)-3-[(3,4-dimethyl-1-piperazinyl)carbonyl]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): 1.4567848
• LogD (pH = 7.4): 2.782198
• Log P: 2.9120593
• 摩尔折射率: 112.2996 cm^3
• 极化性: 39.492287 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.78
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2