5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-(2-methylpropyl)-4-phenyl-1H-imidazole

• ChemBase编号: 498024
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(c2n(cnc2c2ccccc2)CC(C)C)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1n(cnc1c1ccccc1)CC(C)C
• InChI: InChI=1S/C19H24N4/c1-5-23-15(4)17(11-21-23)19-18(16-9-7-6-8-10-16)20-13-22(19)12-14(2)3/h6-11,13-14H,5,12H2,1-4H3
• InChIKey: ZUUMHIQKQSWQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-(2-methylpropyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-methylpropyl)-4-phenylimidazole
• 别名: 1-ethyl-4-(1-isobutyl-4-phenyl-1H-imidazol-5-yl)-5-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7672005
• LogD (pH = 7.4): 3.9051328
• Log P: 3.9072866
• 摩尔折射率: 106.2333 cm^3
• 极化性: 38.620777 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.72
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5