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

• ChemBase编号: 401359
• 分子式: C18H16FN5OS
• 平均质量: 369.4159432
• 单一同位素质量: 369.10595938
• SMILES: n12c(C(=O)N(Cc3n(ccn3)C)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C18H16FN5OS/c1-22-8-7-20-16(22)10-23(2)17(25)15-11-26-18-21-14(9-24(15)18)12-3-5-13(19)6-4-12/h3-9,11H,10H2,1-2H3
• InChIKey: JJQRCLSDDDSQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5395534
• LogD (pH = 7.4): 2.0721772
• Log P: 2.0898676
• 摩尔折射率: 109.0334 cm^3
• 极化性: 37.296886 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 1.95
• LOG S: -4.79
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4