2-(2,5-dimethylphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazole

• ChemBase编号: 451107
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(c2c(ccc(c2)C)C)n(ccn1)CCCc1cn(nc1)C
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1CCCc1cnn(c1)C)C
• InChI: InChI=1S/C18H22N4/c1-14-6-7-15(2)17(11-14)18-19-8-10-22(18)9-4-5-16-12-20-21(3)13-16/h6-8,10-13H,4-5,9H2,1-3H3
• InChIKey: ZGYDZHAQKGWDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazole
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[3-(1-methylpyrazol-4-yl)propyl]imidazole
• 别名: 4-{3-[2-(2,5-dimethylphenyl)-1H-imidazol-1-yl]propyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.414383
• LogD (pH = 7.4): 3.9937246
• Log P: 4.015628
• 摩尔折射率: 111.9655 cm^3
• 极化性: 34.486683 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.9
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5