N-(2-fluoro-4-methylphenyl)-2-[4-phenyl-5-(pyridin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 515727
• 分子式: C23H19FN4O
• 平均质量: 386.4215632
• 单一同位素质量: 386.15428947
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)CC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)NC(=O)Cn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H19FN4O/c1-16-9-10-20(19(24)12-16)27-21(29)14-28-15-26-22(17-6-3-2-4-7-17)23(28)18-8-5-11-25-13-18/h2-13,15H,14H2,1H3,(H,27,29)
• InChIKey: MRWWYRFKJAAKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-[4-phenyl-5-(pyridin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-[4-phenyl-5-(pyridin-3-yl)imidazol-1-yl]acetamide
• 别名: N-(2-fluoro-4-methylphenyl)-2-(4-phenyl-5-pyridin-3-yl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.58425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8417807
• LogD (pH = 7.4): 4.026482
• Log P: 4.02949
• 摩尔折射率: 111.15 cm^3
• 极化性: 44.05288 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5