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

• ChemBase编号: 524299
• 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)Cc1ncccc1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(Cc1ccccn1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C22H18FN5O/c23-16-7-5-6-15(12-16)21-22(18-9-2-4-11-25-18)28-19(27-21)14-26-20(29)13-17-8-1-3-10-24-17/h1-12H,13-14H2,(H,26,29)(H,27,28)
• InChIKey: RRZHFUMQCNOJME-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-2-yl)acetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(pyridin-2-yl)acetamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.909166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7318454
• LogD (pH = 7.4): 2.7854316
• Log P: 2.786257
• 摩尔折射率: 105.9154 cm^3
• 极化性: 43.228756 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