2-(4-fluorophenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 416255
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C20H17FN4OS/c1-12(18-11-27-13(2)23-18)22-20(26)15-5-8-19-24-17(10-25(19)9-15)14-3-6-16(21)7-4-14/h3-12H,1-2H3,(H,22,26)
• InChIKey: CPWGFRSYLWSDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.130185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.974508
• LogD (pH = 7.4): 3.1631434
• Log P: 3.1662102
• 摩尔折射率: 103.1255 cm^3
• 极化性: 39.53453 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.63
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4