6-(2,5-dimethylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 385722
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n12c(C(=O)N(CCc3c[nH]nc3)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1cn2c(n1)scc2C(=O)N(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C20H21N5OS/c1-13-4-5-14(2)16(8-13)17-11-25-18(12-27-20(25)23-17)19(26)24(3)7-6-15-9-21-22-10-15/h4-5,8-12H,6-7H2,1-3H3,(H,21,22)
• InChIKey: XBQFCXXXGGINAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3867621
• LogD (pH = 7.4): 3.3884594
• Log P: 3.3884811
• 摩尔折射率: 120.1633 cm^3
• 极化性: 41.214523 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.66
• LOG S: -6.06
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5