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

• ChemBase编号: 406268
• 分子式: C14H14N4
• 平均质量: 238.28776
• 单一同位素质量: 238.12184647
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1C)c1ccccc1
• Canonical SMILES: Cn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C14H14N4/c1-10-12(16-8-15-10)14-13(17-9-18(14)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,16)
• InChIKey: ZWQHETODQRATNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.049563
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.98513925
• LogD (pH = 7.4): 1.5936252
• Log P: 1.6116554
• 摩尔折射率: 71.1112 cm^3
• 极化性: 29.47021 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.42
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2