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

• ChemBase编号: 765584
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: c1(c(nc([nH]1)CNC(=O)Cc1ccncc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(Cc1ccncc1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C22H18FN5O/c23-17-5-3-4-16(13-17)21-22(18-6-1-2-9-25-18)28-19(27-21)14-26-20(29)12-15-7-10-24-11-8-15/h1-11,13H,12,14H2,(H,26,29)(H,27,28)
• InChIKey: RKKHZPZZELILPT-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-(pyridin-4-yl)acetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(pyridin-4-yl)acetamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.909779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2599182
• LogD (pH = 7.4): 2.398252
• Log P: 2.4004066
• 摩尔折射率: 106.2874 cm^3
• 极化性: 43.22784 Å^3
• 极化表面积: 83.56 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: 2.31
• LOG S: -2.7
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6