2-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 837767
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c1(c2n(ccn2)CCc2nc3c([nH]2)cccc3)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N6/c1-11-15(19-10-18-11)16-17-7-9-22(16)8-6-14-20-12-4-2-3-5-13(12)21-14/h2-5,7,9-10H,6,8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: IDWDTRDHVYPWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• 别名: 1-[2-(1H-benzimidazol-2-yl)ethyl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 11.996644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17894354
• LogD (pH = 7.4): 1.324277
• Log P: 1.3570338
• 摩尔折射率: 93.9844 cm^3
• 极化性: 33.43443 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.13
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4