5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 840093
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(c2n(cnc2c2ccccc2)C(c2cn(nc2)C)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1c(ncn1C(c1cnn(c1)C)C)c1ccccc1)C
• InChI: InChI=1S/C21H24N6/c1-5-26-13-19(15(2)24-26)21-20(17-9-7-6-8-10-17)22-14-27(21)16(3)18-11-23-25(4)12-18/h6-14,16H,5H2,1-4H3
• InChIKey: UGTKHJRARXRZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1-ethyl-3-methylpyrazol-4-yl)-1-[1-(1-methylpyrazol-4-yl)ethyl]-4-phenylimidazole
• 别名: 1-ethyl-3-methyl-4-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0471265
• LogD (pH = 7.4): 3.161971
• Log P: 3.1637003
• 摩尔折射率: 129.8657 cm^3
• 极化性: 43.04061 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5