2-(4-fluorophenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 855304
• 分子式: C18H15FN6O2
• 平均质量: 366.3491032
• 单一同位素质量: 366.12405197
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H15FN6O2/c1-10(16-22-18(27)24-23-16)20-17(26)12-4-7-15-21-14(9-25(15)8-12)11-2-5-13(19)6-3-11/h2-10H,1H3,(H,20,26)(H2,22,23,24,27)
• InChIKey: GYWWRANUDATWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.382778
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5286394
• LogD (pH = 7.4): 1.6771938
• Log P: 1.7198783
• 摩尔折射率: 95.9925 cm^3
• 极化性: 36.475952 Å^3
• 极化表面积: 99.89 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: 4
• 质子供体: 3
• Log P: 0.52
• LOG S: -2.31
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 4