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

• ChemBase编号: 535520
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: n12c(C(=O)N(Cc3c(nn(c3)C)C)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1cn(nc1C)C)C)C
• InChI: InChI=1S/C21H23N5OS/c1-13-6-7-14(2)17(8-13)18-11-26-19(12-28-21(26)22-18)20(27)24(4)9-16-10-25(5)23-15(16)3/h6-8,10-12H,9H2,1-5H3
• InChIKey: NICAKLVTZMRSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(2,5-dimethylphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylimidazo[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): 3.352587
• LogD (pH = 7.4): 3.3548374
• Log P: 3.354866
• 摩尔折射率: 135.2158 cm^3
• 极化性: 42.89316 Å^3
• 极化表面积: 55.43 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -6.36
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4