3-fluoro-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 538725
• 分子式: C16H11FN4OS2
• 平均质量: 358.4131432
• 单一同位素质量: 358.03583121
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C16H11FN4OS2/c17-14-13(20-12-5-1-2-6-21(12)14)15(22)18-8-10-9-24-16(19-10)11-4-3-7-23-11/h1-7,9H,8H2,(H,18,22)
• InChIKey: RNPLXHLEPQOIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.382075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5177379
• LogD (pH = 7.4): 2.517797
• Log P: 2.5178382
• 摩尔折射率: 101.0007 cm^3
• 极化性: 34.043217 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: 2.99
• LOG S: -4.37
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4