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

• ChemBase编号: 336141
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: n12c(C(=O)N(CCc3cn(nc3)C)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H21N5O2S/c1-23(9-8-14-10-21-24(2)11-14)19(26)17-13-28-20-22-16(12-25(17)20)15-6-4-5-7-18(15)27-3/h4-7,10-13H,8-9H2,1-3H3
• InChIKey: WTXJYPFPZFTUNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3262434
• LogD (pH = 7.4): 2.3276255
• Log P: 2.3276432
• 摩尔折射率: 131.7601 cm^3
• 极化性: 41.975407 Å^3
• 极化表面积: 64.66 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -5.33
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5