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

• ChemBase编号: 538702
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCn1nc(c(c1C)CC)C)c1ccccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C22H26N6/c1-5-19-15(2)26-28(17(19)4)12-11-27-14-25-21(18-9-7-6-8-10-18)22(27)20-16(3)23-13-24-20/h6-10,13-14H,5,11-12H2,1-4H3,(H,23,24)
• InChIKey: ATUQVMHMDHZXRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.041116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5106232
• LogD (pH = 7.4): 3.1124134
• Log P: 3.1301577
• 摩尔折射率: 123.487 cm^3
• 极化性: 44.724613 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 2.94
• LOG S: -4.45
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6