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

• ChemBase编号: 714954
• 分子式: C19H18FN5OS
• 平均质量: 383.4425232
• 单一同位素质量: 383.12160944
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1n(ccn1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)NCc1nccn1C(C)C
• InChI: InChI=1S/C19H18FN5OS/c1-12(2)24-7-6-21-17(24)9-22-18(26)16-11-27-19-23-15(10-25(16)19)13-4-3-5-14(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,26)
• InChIKey: RIWSYOURORAVGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.911979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1150298
• LogD (pH = 7.4): 2.6236522
• Log P: 2.6395745
• 摩尔折射率: 113.3041 cm^3
• 极化性: 39.134182 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.92
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5