2-(4-methyl-1H-imidazol-5-yl)-1-[2-(5-methylfuran-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 697731
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(c2n(ccn2)CCc2oc(cc2)C)c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(o1)CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C14H16N4O/c1-10-3-4-12(19-10)5-7-18-8-6-15-14(18)13-11(2)16-9-17-13/h3-4,6,8-9H,5,7H2,1-2H3,(H,16,17)
• InChIKey: XHVWAFWTGLBZPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1915455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.508984
• LogD (pH = 7.4): 1.0662049
• Log P: 1.0803642
• 摩尔折射率: 83.4535 cm^3
• 极化性: 27.73308 Å^3
• 极化表面积: 59.64 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: 1
• Log P: 2.33
• LOG S: -3.06
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 4