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

• ChemBase编号: 543040
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H18FN5O/c1-2-26-11-14(10-23-26)9-22-20(27)16-5-8-19-24-18(13-25(19)12-16)15-3-6-17(21)7-4-15/h3-8,10-13H,2,9H2,1H3,(H,22,27)
• InChIKey: UNHSUHNQIGAEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.108513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3272657
• LogD (pH = 7.4): 2.5157156
• Log P: 2.5187845
• 摩尔折射率: 113.1567 cm^3
• 极化性: 38.561066 Å^3
• 极化表面积: 64.22 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: 2.36
• LOG S: -3.87
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5