N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 839145
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cnccc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C22H19N5O/c1-15-7-9-16(10-8-15)20-21(18-6-2-3-12-24-18)27-19(26-20)14-25-22(28)17-5-4-11-23-13-17/h2-13H,14H2,1H3,(H,25,28)(H,26,27)
• InChIKey: YIPHRKJMBKILRA-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}pyridine-3-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyridine-3-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 11.083647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7582018
• LogD (pH = 7.4): 2.790458
• Log P: 2.7909608
• 摩尔折射率: 107.0608 cm^3
• 极化性: 43.334244 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.97
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5