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

• ChemBase编号: 456296
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: n12c(C(=O)NC(c3c(n(nc3)C)C)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C21H23N5OS/c1-5-15-6-8-16(9-7-15)18-11-26-19(12-28-21(26)24-18)20(27)23-13(2)17-10-22-25(4)14(17)3/h6-13H,5H2,1-4H3,(H,23,27)
• InChIKey: KJLPOXXEXJNTHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.021529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5452375
• LogD (pH = 7.4): 3.54708
• Log P: 3.5471034
• 摩尔折射率: 134.8559 cm^3
• 极化性: 42.97052 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: 4.5
• LOG S: -7.32
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4