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

• ChemBase编号: 562995
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: n12c(C(=O)N(Cc3cn(nc3)C)CC)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)CC)Cc1cnn(c1)C
• InChI: InChI=1S/C21H23N5OS/c1-4-15-6-8-17(9-7-15)18-13-26-19(14-28-21(26)23-18)20(27)25(5-2)12-16-10-22-24(3)11-16/h6-11,13-14H,4-5,12H2,1-3H3
• InChIKey: PUVJGEBCWLXQRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.509766
• LogD (pH = 7.4): 3.51143
• Log P: 3.5114512
• 摩尔折射率: 134.9327 cm^3
• 极化性: 43.049683 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.84
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4