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

• ChemBase编号: 839226
• 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)c1cn(nc1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1cnn(c1)C
• InChI: InChI=1S/C20H17FN6O/c1-27-12-14(10-24-27)20(28)23-11-17-25-18(13-5-4-6-15(21)9-13)19(26-17)16-7-2-3-8-22-16/h2-10,12H,11H2,1H3,(H,23,28)(H,25,26)
• InChIKey: VAAOJACWZRJYIL-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}-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpyrazole-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.913973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0386095
• LogD (pH = 7.4): 2.0653045
• Log P: 2.0657737
• 摩尔折射率: 113.2963 cm^3
• 极化性: 40.632584 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.39
• LOG S: -3.98
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5