6-(4-fluorophenyl)-N-[1-(pyridin-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 664470
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: n12c(C(=O)NC(c3ccncc3)CC)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1csc2n1cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H17FN4OS/c1-2-16(14-7-9-22-10-8-14)23-19(26)18-12-27-20-24-17(11-25(18)20)13-3-5-15(21)6-4-13/h3-12,16H,2H2,1H3,(H,23,26)
• InChIKey: BZOGCTDFPIXJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-[1-(pyridin-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-[1-(pyridin-4-yl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-[1-(4-pyridinyl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.064979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2994106
• LogD (pH = 7.4): 3.4076278
• Log P: 3.409244
• 摩尔折射率: 113.7441 cm^3
• 极化性: 39.635876 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 4.08
• LOG S: -5.84
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4