1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(2,2-dimethylpropyl)-4-phenyl-1H-imidazole

• ChemBase编号: 319100
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: c1(c(n(nc1)C)C)Cn1c(c(nc1)c1ccccc1)CC(C)(C)C
• Canonical SMILES: Cn1ncc(c1C)Cn1cnc(c1CC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C20H26N4/c1-15-17(12-22-23(15)5)13-24-14-21-19(16-9-7-6-8-10-16)18(24)11-20(2,3)4/h6-10,12,14H,11,13H2,1-5H3
• InChIKey: HBMPZCJSUGAPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(2,2-dimethylpropyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,2-dimethylpropyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylimidazole
• 别名: 4-{[5-(2,2-dimethylpropyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.634614
• LogD (pH = 7.4): 4.1965427
• Log P: 4.2171407
• 摩尔折射率: 110.6378 cm^3
• 极化性: 38.96266 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: 4.01
• LOG S: -4.98
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5