ethyl 3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propanoate

• ChemBase编号: 642745
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(c2n(ccn2)CCC(=O)OCC)c(nc[nH]1)C
• Canonical SMILES: CCOC(=O)CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C12H16N4O2/c1-3-18-10(17)4-6-16-7-5-13-12(16)11-9(2)14-8-15-11/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: SHDUXCXWXAATOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.191394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31722787
• LogD (pH = 7.4): 0.23967649
• Log P: 0.25382143
• 摩尔折射率: 76.7366 cm^3
• 极化性: 25.970774 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.14
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6