N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 685860
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c26-19-9-7-17(15-4-2-1-3-5-15)23-25(19)13-11-22-20(27)16-6-8-18-21-10-12-24(18)14-16/h1-10,12,14H,11,13H2,(H,22,27)
• InChIKey: YVEPEAGFVHAKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.259484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6134796
• LogD (pH = 7.4): 1.22097
• Log P: 1.2458994
• 摩尔折射率: 103.5426 cm^3
• 极化性: 37.72441 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.57
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 5