1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 857550
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(c(nn(c1)C)C)C(n1c(ncc1)c1c(Cn2nccc2)cccc1)C
• Canonical SMILES: Cn1nc(c(c1)C(n1ccnc1c1ccccc1Cn1cccn1)C)C
• InChI: InChI=1S/C20H22N6/c1-15-19(14-24(3)23-15)16(2)26-12-10-21-20(26)18-8-5-4-7-17(18)13-25-11-6-9-22-25/h4-12,14,16H,13H2,1-3H3
• InChIKey: ZOQOBSJLLPRLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[2-(pyrazol-1-ylmethyl)phenyl]imidazole
• 别名: 1,3-dimethyl-4-(1-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-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): 2.4209797
• LogD (pH = 7.4): 2.9391842
• Log P: 2.9558337
• 摩尔折射率: 135.0534 cm^3
• 极化性: 39.099594 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.08
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5