1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 788611
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc3c(cc2)CCC3)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H16N4/c1-11-15(19-10-18-11)16-17-7-8-20(16)14-6-5-12-3-2-4-13(12)9-14/h5-10H,2-4H2,1H3,(H,18,19)
• InChIKey: NCWMVVVSBSUFBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1106205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.270638
• LogD (pH = 7.4): 2.691857
• Log P: 2.7017674
• 摩尔折射率: 99.413 cm^3
• 极化性: 30.925095 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.03
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2