N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 684979
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)Cl)[nH]cnc1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1Cl)NC(=O)c1cnc[nH]1
• InChI: InChI=1S/C15H17ClN4O2/c1-15(2,3)14(22)20-11-5-4-9(6-10(11)16)19-13(21)12-7-17-8-18-12/h4-8H,1-3H3,(H,17,18)(H,19,21)(H,20,22)
• InChIKey: AHDKOKKWKDVMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[3-chloro-4-(2,2-dimethylpropanamido)phenyl]-3H-imidazole-4-carboxamide
• 别名: N-{3-chloro-4-[(2,2-dimethylpropanoyl)amino]phenyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.000207
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4110506
• LogD (pH = 7.4): 2.496802
• Log P: 2.5079532
• 摩尔折射率: 87.794 cm^3
• 极化性: 32.090374 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.24
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4