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

• ChemBase编号: 465568
• 分子式: C21H15F2N5O
• 平均质量: 391.3735064
• 单一同位素质量: 391.12446657
• SMILES: c1(c(nc([nH]1)CNC(=O)c1c(F)cncc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)c1ccncc1F
• InChI: InChI=1S/C21H15F2N5O/c22-14-5-3-4-13(10-14)19-20(17-6-1-2-8-25-17)28-18(27-19)12-26-21(29)15-7-9-24-11-16(15)23/h1-11H,12H2,(H,26,29)(H,27,28)
• InChIKey: IJJALQJNXYANJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.90155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5357618
• LogD (pH = 7.4): 2.5624704
• Log P: 2.5629432
• 摩尔折射率: 102.4524 cm^3
• 极化性: 40.81602 Å^3
• 极化表面积: 83.56 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: 2.38
• LOG S: -4.09
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5