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

• ChemBase编号: 824266
• 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([C@@H]2c3c(CC2)cccc3)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C16H16N4/c1-11-15(19-10-18-11)16-17-8-9-20(16)14-7-6-12-4-2-3-5-13(12)14/h2-5,8-10,14H,6-7H2,1H3,(H,18,19)/t14-/m0/s1
• InChIKey: MWHRHEXDXCSFQT-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.178376
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7947372
• LogD (pH = 7.4): 2.291665
• Log P: 2.3048208
• 摩尔折射率: 88.6283 cm^3
• 极化性: 30.227112 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: 2.75
• LOG S: -3.48
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2