4-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 509465
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c12C(c3c(OCC=C)cccc3)NCCc2[nH]cn1
• Canonical SMILES: C=CCOc1ccccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H17N3O/c1-2-9-19-13-6-4-3-5-11(13)14-15-12(7-8-16-14)17-10-18-15/h2-6,10,14,16H,1,7-9H2,(H,17,18)
• InChIKey: VNEKRFFYQQQDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-[2-(allyloxy)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.942841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40435478
• LogD (pH = 7.4): 1.5813783
• Log P: 1.7357926
• 摩尔折射率: 75.0199 cm^3
• 极化性: 28.935856 Å^3
• 极化表面积: 49.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -1.29
• 极化表面积: 49.94 Å^2