6-methyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 682696
• 分子式: C15H13N5OS2
• 平均质量: 343.42662
• 单一同位素质量: 343.05615206
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1c(c2sccc2)[nH]nc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C15H13N5OS2/c1-9-13(20-4-6-23-15(20)18-9)14(21)16-7-10-8-17-19-12(10)11-3-2-5-22-11/h2-6,8H,7H2,1H3,(H,16,21)(H,17,19)
• InChIKey: UUDZYFRMNTUSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.562218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2910272
• LogD (pH = 7.4): 1.2890526
• Log P: 1.29197
• 摩尔折射率: 102.1601 cm^3
• 极化性: 34.455765 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.0
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4