5-{1-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole

• ChemBase编号: 684376
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2c(nc([nH]2)CC)C)n(cnc1c1ccccc1)C(c1ncn[nH]1)C
• Canonical SMILES: CCc1nc(c([nH]1)c1c(ncn1C(c1ncn[nH]1)C)c1ccccc1)C
• InChI: InChI=1S/C19H21N7/c1-4-15-23-12(2)16(24-15)18-17(14-8-6-5-7-9-14)21-11-26(18)13(3)19-20-10-22-25-19/h5-11,13H,4H2,1-3H3,(H,23,24)(H,20,22,25)
• InChIKey: OUEDCNUEENIDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-2H-1,2,4-triazole
• 别名: 2-ethyl-5-methyl-5'-phenyl-3'-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 8.599076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4818145
• LogD (pH = 7.4): 2.3533304
• Log P: 2.4193242
• 摩尔折射率: 101.4738 cm^3
• 极化性: 40.363827 Å^3
• 极化表面积: 88.07 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.6
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5