3-fluoro-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 586360
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1F)cccc2)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H18FN5O/c1-14-7-3-4-8-16(14)26-13-15(11-22-26)12-24(2)20(27)18-19(21)25-10-6-5-9-17(25)23-18/h3-11,13H,12H2,1-2H3
• InChIKey: APGJRYRBQTUDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7984676
• LogD (pH = 7.4): 2.79857
• Log P: 2.7985713
• 摩尔折射率: 102.6226 cm^3
• 极化性: 37.901962 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.55
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4