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

• ChemBase编号: 498723
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: n12c(C(=O)NC3CCCC3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC1CCCC1
• InChI: InChI=1S/C17H16FN3OS/c18-12-7-5-11(6-8-12)14-9-21-15(10-23-17(21)20-14)16(22)19-13-3-1-2-4-13/h5-10,13H,1-4H2,(H,19,22)
• InChIKey: GDTJTMNUPNMAFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.130633
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3164072
• LogD (pH = 7.4): 3.318027
• Log P: 3.3180478
• 摩尔折射率: 98.7588 cm^3
• 极化性: 33.907352 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.92
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3