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

• ChemBase编号: 834685
• 分子式: C18H16FN5OS
• 平均质量: 369.4159432
• 单一同位素质量: 369.10595938
• SMILES: n12c(C(=O)NC(c3cn(nc3)C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C18H16FN5OS/c1-11(13-7-20-23(2)8-13)21-17(25)16-10-26-18-22-15(9-24(16)18)12-4-3-5-14(19)6-12/h3-11H,1-2H3,(H,21,25)
• InChIKey: SFRMNXUSTSLPLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.000151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.530587
• LogD (pH = 7.4): 2.532233
• Log P: 2.532254
• 摩尔折射率: 120.2804 cm^3
• 极化性: 37.291973 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: 3.16
• LOG S: -6.18
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4