methyl 4-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}benzoate

• ChemBase编号: 546762
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: n1(c(ncc1)c1ccncc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1ccnc1c1ccncc1
• InChI: InChI=1S/C17H15N3O2/c1-22-17(21)15-4-2-13(3-5-15)12-20-11-10-19-16(20)14-6-8-18-9-7-14/h2-11H,12H2,1H3
• InChIKey: LJZSAZBSZDAZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[2-(pyridin-4-yl)imidazol-1-yl]methyl}benzoate
• 别名: methyl 4-[(2-pyridin-4-yl-1H-imidazol-1-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.055491
• LogD (pH = 7.4): 2.5960844
• Log P: 2.6134999
• 摩尔折射率: 93.4921 cm^3
• 极化性: 32.283016 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: 1.99
• LOG S: -3.04
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5