N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 760887
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C21H20FN5O/c1-15-19(26-10-4-3-5-20(26)24-15)11-21(28)25(2)13-16-12-23-27(14-16)18-8-6-17(22)7-9-18/h3-10,12,14H,11,13H2,1-2H3
• InChIKey: CXAYGPYWIKJRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3215252
• LogD (pH = 7.4): 2.0162778
• Log P: 2.042072
• 摩尔折射率: 106.5193 cm^3
• 极化性: 39.94455 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5