N,5-dimethyl-2-phenyl-N-[1-(pyridin-2-yl)propyl]-1H-imidazole-4-carboxamide

• ChemBase编号: 703253
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1nc([nH]c1C)c1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C20H22N4O/c1-4-17(16-12-8-9-13-21-16)24(3)20(25)18-14(2)22-19(23-18)15-10-6-5-7-11-15/h5-13,17H,4H2,1-3H3,(H,22,23)
• InChIKey: CFKNUGAQGLCUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-phenyl-N-[1-(pyridin-2-yl)propyl]-1H-imidazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-2-phenyl-N-[1-(pyridin-2-yl)propyl]-1H-imidazole-4-carboxamide
• 别名: N,5-dimethyl-2-phenyl-N-(1-pyridin-2-ylpropyl)-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.56054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4220488
• LogD (pH = 7.4): 3.441985
• Log P: 3.4425094
• 摩尔折射率: 108.7153 cm^3
• 极化性: 38.080307 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.66
• LOG S: -2.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5