(3E)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pent-3-enamide

• ChemBase编号: 492798
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c1(c(nc([nH]1)CNC(=O)C/C=C/C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: C/C=C/CC(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H19FN4O/c1-2-3-10-18(26)23-13-17-24-19(14-7-6-8-15(21)12-14)20(25-17)16-9-4-5-11-22-16/h2-9,11-12H,10,13H2,1H3,(H,23,26)(H,24,25)/b3-2+
• InChIKey: PKUHZKYABSQULN-NSCUHMNNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.912787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9843283
• LogD (pH = 7.4): 3.0110211
• Log P: 3.0114908
• 摩尔折射率: 98.6679 cm^3
• 极化性: 39.8257 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6