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

• ChemBase编号: 672661
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c(nc([nH]1)CNC(=O)C1CC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CC1
• InChI: InChI=1S/C20H20N4O/c1-13-5-7-14(8-6-13)18-19(16-4-2-3-11-21-16)24-17(23-18)12-22-20(25)15-9-10-15/h2-8,11,15H,9-10,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: OOQUJVCZEIBKMT-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}cyclopropanecarboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.083958
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9065526
• LogD (pH = 7.4): 2.9338162
• Log P: 2.934255
• 摩尔折射率: 95.9464 cm^3
• 极化性: 39.658356 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5