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

• ChemBase编号: 623931
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C19H17FN6O/c1-11(18-22-12(2)24-25-18)21-19(27)14-5-8-17-23-16(10-26(17)9-14)13-3-6-15(20)7-4-13/h3-11H,1-2H3,(H,21,27)(H,22,24,25)
• InChIKey: GFGXPEQZLSWRCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5457253
• LogD (pH = 7.4): 2.7259533
• Log P: 2.7388785
• 摩尔折射率: 100.8115 cm^3
• 极化性: 37.694935 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 1.58
• LOG S: -3.21
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4