6-(2-fluorophenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 405916
• 分子式: C16H13FN6O2S
• 平均质量: 372.3768232
• 单一同位素质量: 372.08047291
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1F)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H13FN6O2S/c17-10-4-2-1-3-9(10)11-7-23-12(8-26-16(23)19-11)14(24)18-6-5-13-20-15(25)22-21-13/h1-4,7-8H,5-6H2,(H,18,24)(H2,20,21,22,25)
• InChIKey: MOGNKGKUWRCYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-fluorophenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-fluorophenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.554796
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3403215
• LogD (pH = 7.4): 1.3147041
• Log P: 1.3418292
• 摩尔折射率: 103.6515 cm^3
• 极化性: 35.257374 Å^3
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 5