1-[2-(1H-imidazol-4-yl)ethyl]-2-(oxolan-3-yl)-1H-imidazole

• ChemBase编号: 590738
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C12H16N4O/c1(11-7-13-9-15-11)4-16-5-3-14-12(16)10-2-6-17-8-10/h3,5,7,9-10H,1-2,4,6,8H2,(H,13,15)
• InChIKey: LEJCIDZMNRHZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(oxolan-3-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(oxolan-3-yl)imidazole
• 别名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(tetrahydrofuran-3-yl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.435767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4789764
• LogD (pH = 7.4): 0.099763624
• Log P: 0.2583489
• 摩尔折射率: 64.0905 cm^3
• 极化性: 24.341503 Å^3
• 极化表面积: 55.73 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: -0.54
• LOG S: -1.74
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4