N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 559878
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(c(nc([nH]1)CNC(=O)Cn1ncnc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)Cn1ncnc1
• InChI: InChI=1S/C20H19N7O/c1-14-5-7-15(8-6-14)19-20(16-4-2-3-9-22-16)26-17(25-19)10-23-18(28)11-27-13-21-12-24-27/h2-9,12-13H,10-11H2,1H3,(H,23,28)(H,25,26)
• InChIKey: OEHYPMZKRWCMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.078143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5424678
• LogD (pH = 7.4): 1.5699316
• Log P: 1.570374
• 摩尔折射率: 116.1236 cm^3
• 极化性: 42.17002 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6