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

• ChemBase编号: 366078
• 分子式: C20H15FN6O
• 平均质量: 374.3711032
• 单一同位素质量: 374.12913735
• SMILES: c1(c(nc([nH]1)CNC(=O)c1nccnc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1nccnc1
• InChI: InChI=1S/C20H15FN6O/c21-14-5-3-4-13(10-14)18-19(15-6-1-2-7-23-15)27-17(26-18)12-25-20(28)16-11-22-8-9-24-16/h1-11H,12H2,(H,25,28)(H,26,27)
• InChIKey: NABWVIIAMHGXFU-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}pyrazine-2-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrazine-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.914285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5612695
• LogD (pH = 7.4): 1.5879502
• Log P: 1.5884192
• 摩尔折射率: 99.7071 cm^3
• 极化性: 40.27308 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5