2-(4-methyl-1H-imidazol-5-yl)-1-(3-phenylpropyl)-1H-imidazole

• ChemBase编号: 374568
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c1(c2n(ccn2)CCCc2ccccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCCc1ccccc1
• InChI: InChI=1S/C16H18N4/c1-13-15(19-12-18-13)16-17-9-11-20(16)10-5-8-14-6-3-2-4-7-14/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,18,19)
• InChIKey: BHFXTIOMZGCPQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.921349
• LogD (pH = 7.4): 2.4796193
• Log P: 2.4938264
• 摩尔折射率: 90.4035 cm^3
• 极化性: 30.96675 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.83
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5