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

• ChemBase编号: 541380
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H15N5OS/c1-12-18-6-7-22(12)15-5-3-2-4-13(15)10-19-16(23)14-11-21-8-9-24-17(21)20-14/h2-9,11H,10H2,1H3,(H,19,23)
• InChIKey: WOHJSZXFPPXCQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9124764
• LogD (pH = 7.4): 1.7305224
• Log P: 1.8641198
• 摩尔折射率: 114.1172 cm^3
• 极化性: 35.103294 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.6
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4