methyl 2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]acetate

• ChemBase编号: 440430
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ccnc1c1ccc(cn1)CC
• InChI: InChI=1S/C13H15N3O2/c1-3-10-4-5-11(15-8-10)13-14-6-7-16(13)9-12(17)18-2/h4-8H,3,9H2,1-2H3
• InChIKey: YPYZFDROYRSBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]acetate
• IUPAC传统名: methyl 2-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]acetate
• 别名: methyl [2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8513973
• LogD (pH = 7.4): 1.8532438
• Log P: 1.8532674
• 摩尔折射率: 76.9781 cm^3
• 极化性: 26.4107 Å^3
• 极化表面积: 57.01 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: 1.51
• LOG S: -2.28
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5