5-(1-methyl-1H-imidazol-2-yl)-1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-1H-imidazole

• ChemBase编号: 571778
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(n(cnc1c1ccccc1)C(c1n(ncc1)C)CC)c1n(ccn1)C
• Canonical SMILES: CCC(n1cnc(c1c1nccn1C)c1ccccc1)c1ccnn1C
• InChI: InChI=1S/C20H22N6/c1-4-16(17-10-11-23-25(17)3)26-14-22-18(15-8-6-5-7-9-15)19(26)20-21-12-13-24(20)2/h5-14,16H,4H2,1-3H3
• InChIKey: ZMQYWQKFXFNSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-1H-imidazol-2-yl)-1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1-methylimidazol-2-yl)-1-[1-(2-methylpyrazol-3-yl)propyl]-4-phenylimidazole
• 别名: 1-methyl-3'-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8656588
• LogD (pH = 7.4): 3.167077
• Log P: 3.1729367
• 摩尔折射率: 123.8406 cm^3
• 极化性: 40.578285 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: 2.42
• LOG S: -3.8
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5