2-(4-methyl-1H-imidazol-5-yl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazole

• ChemBase编号: 734157
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c1(c2c(nc[nH]2)C)n(c2c3c(ccc2)CCCC3)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1c1cccc2c1CCCC2
• InChI: InChI=1S/C17H18N4/c1-12-16(20-11-19-12)17-18-9-10-21(17)15-8-4-6-13-5-2-3-7-14(13)15/h4,6,8-11H,2-3,5,7H2,1H3,(H,19,20)
• InChIKey: WVWHWWRTJVTSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)imidazole
• 别名: 5'-methyl-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.110224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7157173
• LogD (pH = 7.4): 3.1364443
• Log P: 3.146336
• 摩尔折射率: 104.014 cm^3
• 极化性: 32.772747 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: 5.13
• LOG S: -5.61
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2