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

• ChemBase编号: 565061
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H](O)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@H](O)C
• InChI: InChI=1S/C19H20N4O2/c1-12-6-8-14(9-7-12)17-18(15-5-3-4-10-20-15)23-16(22-17)11-21-19(25)13(2)24/h3-10,13,24H,11H2,1-2H3,(H,21,25)(H,22,23)/t13-/m1/s1
• InChIKey: NCOZPXROXHZOJK-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.078312
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8782741
• LogD (pH = 7.4): 1.9055352
• Log P: 1.905975
• 摩尔折射率: 94.7433 cm^3
• 极化性: 39.13019 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 2.87
• LOG S: -4.1
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5