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

• ChemBase编号: 551539
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1nc([nH]c1C)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C17H19N5O/c1-13-15(20-16(19-13)14-7-4-3-5-8-14)17(23)21(2)11-12-22-10-6-9-18-22/h3-10H,11-12H2,1-2H3,(H,19,20)
• InChIKey: FAHFLMQKRNLCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.577601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9861999
• LogD (pH = 7.4): 1.9921978
• Log P: 1.9925311
• 摩尔折射率: 110.7563 cm^3
• 极化性: 33.937153 Å^3
• 极化表面积: 66.81 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: 1.76
• LOG S: -2.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5