2-(1H-imidazol-4-yl)-4,5,6,7-tetramethyl-1H-1,3-benzodiazole

• ChemBase编号: 685410
• 分子式: C14H16N4
• 平均质量: 240.30364
• 单一同位素质量: 240.13749653
• SMILES: n1c([nH]c2c1c(c(c(c2C)C)C)C)c1nc[nH]c1
• Canonical SMILES: Cc1c(C)c(C)c(c2c1nc([nH]2)c1nc[nH]c1)C
• InChI: InChI=1S/C14H16N4/c1-7-8(2)10(4)13-12(9(7)3)17-14(18-13)11-5-15-6-16-11/h5-6H,1-4H3,(H,15,16)(H,17,18)
• InChIKey: ORRZCDHYETYFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-4,5,6,7-tetramethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1H-imidazol-4-yl)-4,5,6,7-tetramethyl-1H-1,3-benzodiazole
• 别名: 2-(1H-imidazol-4-yl)-4,5,6,7-tetramethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.507936
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2373176
• LogD (pH = 7.4): 3.5977006
• Log P: 3.60534
• 摩尔折射率: 82.8177 cm^3
• 极化性: 28.834475 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.16
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 1