ethyl 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 743130
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(c(n(nc1)C)C)Cn1c(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1Cc1cnn(c1C)C
• InChI: InChI=1S/C12H16N4O2/c1-4-18-12(17)11-13-5-6-16(11)8-10-7-14-15(3)9(10)2/h5-7H,4,8H2,1-3H3
• InChIKey: IKZWPBUNHQPNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazole-2-carboxylate
• 别名: ethyl 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9661751
• LogD (pH = 7.4): 0.9681509
• Log P: 0.9681762
• 摩尔折射率: 78.8263 cm^3
• 极化性: 25.145342 Å^3
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.72
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 5