6-(2-chlorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 443737
• 分子式: C17H14ClN5OS
• 平均质量: 371.84396
• 单一同位素质量: 371.06075877
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1n(ccn1)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1Cl)NCc1nccn1C
• InChI: InChI=1S/C17H14ClN5OS/c1-22-7-6-19-15(22)8-20-16(24)14-10-25-17-21-13(9-23(14)17)11-4-2-3-5-12(11)18/h2-7,9-10H,8H2,1H3,(H,20,24)
• InChIKey: NERGCKBXOJRFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-[(1-methylimidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.898678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7742729
• LogD (pH = 7.4): 2.3096185
• Log P: 2.3275342
• 摩尔折射率: 108.7251 cm^3
• 极化性: 37.67357 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.9
• LOG S: -5.86
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4