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

• ChemBase编号: 539557
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(nc([nH]1)CNC(=O)C(=O)NC(C)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CC(NC(=O)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)C
• InChI: InChI=1S/C20H20FN5O2/c1-12(2)24-20(28)19(27)23-11-16-25-17(13-6-5-7-14(21)10-13)18(26-16)15-8-3-4-9-22-15/h3-10,12H,11H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: ZLDIMUOTHPUVGM-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}-N-(propan-2-yl)ethanediamide
• IUPAC传统名: N'-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N-isopropylethanediamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-N'-isopropylethanediamide

理论计算性质

JChem

• Acid pKa: 10.820317
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9063017
• LogD (pH = 7.4): 1.9329524
• Log P: 1.9334499
• 摩尔折射率: 101.4036 cm^3
• 极化性: 41.255276 Å^3
• 极化表面积: 99.77 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: 2.75
• LOG S: -4.33
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6