ethyl 1-[1-(pyridin-4-yl)propyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 734991
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(c(ncc1)C(=O)OCC)C(c1ccncc1)CC
• Canonical SMILES: CCC(n1ccnc1C(=O)OCC)c1ccncc1
• InChI: InChI=1S/C14H17N3O2/c1-3-12(11-5-7-15-8-6-11)17-10-9-16-13(17)14(18)19-4-2/h5-10,12H,3-4H2,1-2H3
• InChIKey: MVWOJFNTXDIBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(pyridin-4-yl)propyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[1-(pyridin-4-yl)propyl]imidazole-2-carboxylate
• 别名: ethyl 1-(1-pyridin-4-ylpropyl)-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): 1.8461928
• LogD (pH = 7.4): 2.0584095
• Log P: 2.0621798
• 摩尔折射率: 71.5591 cm^3
• 极化性: 27.56114 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: 1.81
• LOG S: -1.34
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6