4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 441616
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c(nn(c1C)C)C)C(n1c(c(nc1)c1ccccc1)CCn1nccc1)C
• Canonical SMILES: Cc1nn(c(c1C(n1cnc(c1CCn1cccn1)c1ccccc1)C)C)C
• InChI: InChI=1S/C22H26N6/c1-16-21(17(2)26(4)25-16)18(3)28-15-23-22(19-9-6-5-7-10-19)20(28)11-14-27-13-8-12-24-27/h5-10,12-13,15,18H,11,14H2,1-4H3
• InChIKey: POUAXFFRBWKNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 4-phenyl-5-[2-(pyrazol-1-yl)ethyl]-1-[1-(trimethylpyrazol-4-yl)ethyl]imidazole
• 别名: 1,3,5-trimethyl-4-(1-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.629735
• LogD (pH = 7.4): 3.1282647
• Log P: 3.1436613
• 摩尔折射率: 134.6086 cm^3
• 极化性: 43.32611 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.98
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 6