2-(2-butoxy-5-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 328475
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(ccc(c1)C)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1c1nc2c([nH]1)CCNC2)C
• InChI: InChI=1S/C17H23N3O/c1-3-4-9-21-16-6-5-12(2)10-13(16)17-19-14-7-8-18-11-15(14)20-17/h5-6,10,18H,3-4,7-9,11H2,1-2H3,(H,19,20)
• InChIKey: HGGWRAKSXVMVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butoxy-5-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2-butoxy-5-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2-butoxy-5-methylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.910998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37475824
• LogD (pH = 7.4): 2.1033354
• Log P: 2.9302042
• 摩尔折射率: 95.5157 cm^3
• 极化性: 33.475273 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -2.71
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5