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

• ChemBase编号: 730602
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c2c(ncn2CCc2c([nH]nc2C)C)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H26N6/c1-5-19-24-16(4)20(25-19)22-21(17-9-7-6-8-10-17)23-13-28(22)12-11-18-14(2)26-27-15(18)3/h6-10,13H,5,11-12H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: RFAYBTULPWDYFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1224475
• LogD (pH = 7.4): 3.0425549
• Log P: 3.0835056
• 摩尔折射率: 112.975 cm^3
• 极化性: 44.72503 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 2.93
• LOG S: -4.43
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 6