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

• ChemBase编号: 684809
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(c(nc([nH]1)CNC(=O)CNC(=O)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)CNC(=O)C
• InChI: InChI=1S/C19H18FN5O2/c1-12(26)22-11-17(27)23-10-16-24-18(13-5-4-6-14(20)9-13)19(25-16)15-7-2-3-8-21-15/h2-9H,10-11H2,1H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: SPIUEPBIQHDACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-acetamido-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide
• 别名: N~2~-acetyl-N~1~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 10.900854
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6512941
• LogD (pH = 7.4): 0.6779832
• Log P: 0.67845607
• 摩尔折射率: 96.5259 cm^3
• 极化性: 39.41401 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: 1.93
• LOG S: -3.53
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6