N-(3-methyl-4-pentanamidophenyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 472101
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CCCC)cc2)C)ncc[nH]1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C16H20N4O2/c1-3-4-5-14(21)20-13-7-6-12(10-11(13)2)19-16(22)15-17-8-9-18-15/h6-10H,3-5H2,1-2H3,(H,17,18)(H,19,22)(H,20,21)
• InChIKey: UPHAIMBTTHZPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-4-pentanamidophenyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-(3-methyl-4-pentanamidophenyl)-1H-imidazole-2-carboxamide
• 别名: N-[3-methyl-4-(pentanoylamino)phenyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.362445
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6636684
• LogD (pH = 7.4): 2.6604607
• Log P: 2.6650105
• 摩尔折射率: 87.7566 cm^3
• 极化性: 31.939646 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.14
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6