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

• ChemBase编号: 725498
• 分子式: C14H14N4
• 平均质量: 238.28776
• 单一同位素质量: 238.12184647
• SMILES: c1(c2c(ncn2C)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C14H14N4/c1-10-15-8-12(17-10)14-13(16-9-18(14)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,17)
• InChIKey: BZMJTBJKSOUPGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.665136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3911468
• LogD (pH = 7.4): 2.0491467
• Log P: 2.069199
• 摩尔折射率: 70.7109 cm^3
• 极化性: 29.483833 Å^3

Provided by Chembridge

• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.67