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

• ChemBase编号: 387535
• 分子式: C19H15FN4OS
• 平均质量: 366.4120032
• 单一同位素质量: 366.09506034
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C19H15FN4OS/c1-12-22-16(11-26-12)8-21-19(25)14-4-7-18-23-17(10-24(18)9-14)13-2-5-15(20)6-3-13/h2-7,9-11H,8H2,1H3,(H,21,25)
• InChIKey: WWCNEQWRKBRBFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4051976
• LogD (pH = 7.4): 2.5943692
• Log P: 2.597446
• 摩尔折射率: 98.6316 cm^3
• 极化性: 37.69717 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: 2.76
• LOG S: -4.23
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4