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

• ChemBase编号: 332472
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H16FN5O2/c21-19-18(23-16-8-4-5-12-25(16)19)20(28)22-11-13-26-17(27)10-9-15(24-26)14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,22,28)
• InChIKey: QZOBMONXHAYULR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.572061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.663142
• LogD (pH = 7.4): 1.663189
• Log P: 1.6632159
• 摩尔折射率: 103.3415 cm^3
• 极化性: 37.433445 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: 1.12
• LOG S: -2.91
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 5