2-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-6-methylpyridine

• ChemBase编号: 390979
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(cnc1)CC)c1nc(ccc1)C
• Canonical SMILES: CCn1cncc1Cn1cnc(c1c1cccc(n1)C)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-3-25-14-22-12-18(25)13-26-15-23-20(17-9-5-4-6-10-17)21(26)19-11-7-8-16(2)24-19/h4-12,14-15H,3,13H2,1-2H3
• InChIKey: MJRKELDPGKVXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-6-methylpyridine
• IUPAC传统名: 2-{3-[(3-ethylimidazol-4-yl)methyl]-5-phenylimidazol-4-yl}-6-methylpyridine
• 别名: 2-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-6-methylpyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.29

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4560878
• LogD (pH = 7.4): 3.001241
• Log P: 3.0847902
• 摩尔折射率: 102.8402 cm^3
• 极化性: 41.784016 Å^3
• 极化表面积: 48.53 Å^2