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

• ChemBase编号: 393927
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n12c(C(=O)NC(c3cn(nc3)C)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C20H21N5OS/c1-4-14-5-7-15(8-6-14)17-11-25-18(12-27-20(25)23-17)19(26)22-13(2)16-9-21-24(3)10-16/h5-13H,4H2,1-3H3,(H,22,26)
• InChIKey: IJBUMGRNTBUDBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.00904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3458307
• LogD (pH = 7.4): 3.3475206
• Log P: 3.3475423
• 摩尔折射率: 129.7062 cm^3
• 极化性: 41.207787 Å^3
• 极化表面积: 64.22 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.73
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4