1-{2-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole

• ChemBase编号: 624234
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c2c(ncn2CCn2nnc(c2)C)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)CCn1nnc(c1)C)C
• InChI: InChI=1S/C20H23N7/c1-4-17-22-15(3)18(23-17)20-19(16-8-6-5-7-9-16)21-13-26(20)10-11-27-12-14(2)24-25-27/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,23)
• InChIKey: OZCRSJLSRGNGNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.377156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4603939
• LogD (pH = 7.4): 2.3745475
• Log P: 2.4153311
• 摩尔折射率: 116.1197 cm^3
• 极化性: 42.05526 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.59
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6