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

• ChemBase编号: 437135
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: n12c(C(=O)NC(Cc3cnccc3)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C20H17FN4OS/c1-13(8-14-4-3-7-22-10-14)23-19(26)18-12-27-20-24-17(11-25(18)20)15-5-2-6-16(21)9-15/h2-7,9-13H,8H2,1H3,(H,23,26)
• InChIKey: CPTQUUJOOPYZQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0832386
• LogD (pH = 7.4): 3.1740627
• Log P: 3.1753829
• 摩尔折射率: 113.9751 cm^3
• 极化性: 39.641212 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: 3.68
• LOG S: -5.98
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5