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

• ChemBase编号: 365481
• 分子式: C23H19FN4O2
• 平均质量: 402.4209632
• 单一同位素质量: 402.14920409
• SMILES: c1(c(nc([nH]1)CNC(=O)Cc1ccc(cc1)O)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C23H19FN4O2/c24-17-5-3-4-16(13-17)22-23(19-6-1-2-11-25-19)28-20(27-22)14-26-21(30)12-15-7-9-18(29)10-8-15/h1-11,13,29H,12,14H2,(H,26,30)(H,27,28)
• InChIKey: WYWCVCZIKYEFPH-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-(4-hydroxyphenyl)acetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(4-hydroxyphenyl)acetamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-(4-hydroxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.480907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2873077
• LogD (pH = 7.4): 3.3106067
• Log P: 3.3145137
• 摩尔折射率: 110.4252 cm^3
• 极化性: 44.728226 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 3.07
• LOG S: -4.17
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6