N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 784395
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: c1(c(nc([nH]1)CNC(=O)Cn1nccc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)Cn1cccn1
• InChI: InChI=1S/C20H17FN6O/c21-15-6-3-5-14(11-15)19-20(16-7-1-2-8-22-16)26-17(25-19)12-23-18(28)13-27-10-4-9-24-27/h1-11H,12-13H2,(H,23,28)(H,25,26)
• InChIKey: MJIKLPMHRXFUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.899418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8589001
• LogD (pH = 7.4): 1.8856995
• Log P: 1.8861742
• 摩尔折射率: 112.1247 cm^3
• 极化性: 40.925068 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6