2-ethyl-4-{1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 366381
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)C(Cn1nccc1)c1ccccc1
• Canonical SMILES: CCc1nccc(n1)c1nccn1C(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H20N6/c1-2-19-21-11-9-17(24-19)20-22-12-14-26(20)18(15-25-13-6-10-23-25)16-7-4-3-5-8-16/h3-14,18H,2,15H2,1H3
• InChIKey: FSCZUHJKCUTPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{1-[1-phenyl-2-(pyrazol-1-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-ethyl-4-{1-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6440127
• LogD (pH = 7.4): 3.6457922
• Log P: 3.645815
• 摩尔折射率: 121.8299 cm^3
• 极化性: 38.76026 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.28
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6