ethyl 1-[2-(pyridin-3-yl)ethyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 694151
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(n(ccn1)CCc1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CCc1cccnc1
• InChI: InChI=1S/C13H15N3O2/c1-2-18-13(17)12-15-7-9-16(12)8-5-11-4-3-6-14-10-11/h3-4,6-7,9-10H,2,5,8H2,1H3
• InChIKey: PQPBNNZBHGNWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(pyridin-3-yl)ethyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[2-(pyridin-3-yl)ethyl]imidazole-2-carboxylate
• 别名: ethyl 1-(2-pyridin-3-ylethyl)-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): 1.1608969
• LogD (pH = 7.4): 1.4071035
• Log P: 1.4117435
• 摩尔折射率: 67.3713 cm^3
• 极化性: 25.650797 Å^3
• 极化表面积: 57.01 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: 0
• Log P: 1.34
• LOG S: -0.83
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6