N-(2,6-dimethylphenyl)-3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]benzamide

• ChemBase编号: 411489
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(c2cc(C(=O)Nc3c(cccc3C)C)ccc2)ccn1)c1nc[nH]c1
• Canonical SMILES: O=C(c1cccc(c1)n1ccnc1c1c[nH]cn1)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H19N5O/c1-14-5-3-6-15(2)19(14)25-21(27)16-7-4-8-17(11-16)26-10-9-23-20(26)18-12-22-13-24-18/h3-13H,1-2H3,(H,22,24)(H,25,27)
• InChIKey: HTJHVDLNQFWUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-[2-(1H-imidazol-4-yl)imidazol-1-yl]benzamide
• 别名: 3-(1H,1'H-2,4'-biimidazol-1-yl)-N-(2,6-dimethylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.208443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9816275
• LogD (pH = 7.4): 4.1446815
• Log P: 4.1472883
• 摩尔折射率: 127.3067 cm^3
• 极化性: 40.6631 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.31
• LOG S: -5.49
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4