6-(4-chlorophenyl)-N-[(3-methylpyridin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 859889
• 分子式: C19H15ClN4OS
• 平均质量: 382.8666
• 单一同位素质量: 382.0655098
• SMILES: n12c(nc(c2)c2ccc(cc2)Cl)scc1C(=O)NCc1ncccc1C
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)NCc1ncccc1C
• InChI: InChI=1S/C19H15ClN4OS/c1-12-3-2-8-21-15(12)9-22-18(25)17-11-26-19-23-16(10-24(17)19)13-4-6-14(20)7-5-13/h2-8,10-11H,9H2,1H3,(H,22,25)
• InChIKey: XCTFBEDBLMYKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-[(3-methylpyridin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-[(3-methylpyridin-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-[(3-methyl-2-pyridinyl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.87385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4668486
• LogD (pH = 7.4): 3.5255787
• Log P: 3.5263824
• 摩尔折射率: 113.9087 cm^3
• 极化性: 39.930603 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 4.26
• LOG S: -6.6
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4