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

• ChemBase编号: 407071
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: n12c(C(=O)N(Cc3cn(nc3)C)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H19N5O2S/c1-22(9-13-8-20-23(2)10-13)18(25)16-12-27-19-21-15(11-24(16)19)14-6-4-5-7-17(14)26-3/h4-8,10-12H,9H2,1-3H3
• InChIKey: VYOJFOYOVMRTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0376098
• LogD (pH = 7.4): 2.0389645
• Log P: 2.038982
• 摩尔折射率: 127.0051 cm^3
• 极化性: 40.13472 Å^3
• 极化表面积: 64.66 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.59
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4