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

• ChemBase编号: 407314
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C22H19FN4O/c1-2-19(16-4-3-11-24-12-16)26-22(28)17-7-10-21-25-20(14-27(21)13-17)15-5-8-18(23)9-6-15/h3-14,19H,2H2,1H3,(H,26,28)
• InChIKey: KMQKOYIHTQQLOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2484045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1957211
• LogD (pH = 7.4): 3.451526
• Log P: 3.4555416
• 摩尔折射率: 106.2906 cm^3
• 极化性: 40.932556 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.41
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5