2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

• ChemBase编号: 717190
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)N)c1c(nc[nH]1)C
• Canonical SMILES: NC(=O)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C15H15N5O/c1-10-13(18-8-17-10)15-14(11-5-3-2-4-6-11)19-9-20(15)7-12(16)21/h2-6,8-9H,7H2,1H3,(H2,16,21)(H,17,18)
• InChIKey: KLGDFEYRPUYBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]acetamide
• 别名: 2-(5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.02851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32115233
• LogD (pH = 7.4): 0.26542017
• Log P: 0.282696
• 摩尔折射率: 79.018 cm^3
• 极化性: 32.524178 Å^3
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.57
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 4