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

• ChemBase编号: 647649
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(c2n(ccn2)C)n(c2cc3c(cc2)CCC3)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H16N4/c1-19-9-7-17-15(19)16-18-8-10-20(16)14-6-5-12-3-2-4-13(12)11-14/h5-11H,2-4H2,1H3
• InChIKey: BGLSTGMQHKCKRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1590178
• LogD (pH = 7.4): 3.2502956
• Log P: 3.251617
• 摩尔折射率: 109.8061 cm^3
• 极化性: 30.233524 Å^3
• 极化表面积: 35.64 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: 0
• Log P: 4.0
• LOG S: -4.54
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2