5-(2,3-dimethylphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 338660
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: c1(c(ncn1CCc1c[nH]nc1)c1ccccc1)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)c1n(cnc1c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H22N4/c1-16-7-6-10-20(17(16)2)22-21(19-8-4-3-5-9-19)23-15-26(22)12-11-18-13-24-25-14-18/h3-10,13-15H,11-12H2,1-2H3,(H,24,25)
• InChIKey: JGTNEIJATSAKHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46853
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.775438
• LogD (pH = 7.4): 5.0184107
• Log P: 5.0229154
• 摩尔折射率: 106.8248 cm^3
• 极化性: 42.639423 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.28
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5