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

• ChemBase编号: 564142
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)c1n(cnc1c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H20N6/c1-14-12-21-19(23-14)18-17(16-6-4-3-5-7-16)22-13-25(18)11-10-24-9-8-20-15(24)2/h3-9,12-13H,10-11H2,1-2H3,(H,21,23)
• InChIKey: YXERMFGIUGEINH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.32

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.427494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7484885
• LogD (pH = 7.4): 1.8523128
• Log P: 2.0991907
• 摩尔折射率: 107.5803 cm^3
• 极化性: 38.665607 Å^3
• 极化表面积: 64.32 Å^2