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

• ChemBase编号: 555016
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c(nc([nH]1)CNC(=O)Cc1ccncc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(Cc1ccncc1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C23H21N5O/c1-16-5-7-18(8-6-16)22-23(19-4-2-3-11-25-19)28-20(27-22)15-26-21(29)14-17-9-12-24-13-10-17/h2-13H,14-15H2,1H3,(H,26,29)(H,27,28)
• InChIKey: CHZAWYPGZBBXQX-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-(pyridin-4-yl)acetamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(pyridin-4-yl)acetamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Log P: 2.771126
• 摩尔折射率: 111.1122 cm^3
• 极化性: 45.403133 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.083107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6300979
• LogD (pH = 7.4): 2.7690032

Provided by Chembridge

• Log P: 2.75
• LOG S: -3.04
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2