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

• ChemBase编号: 687504
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: c12C(c3c(ccc(c3)C)F)N(CCc1[nH]cn2)CCCC
• Canonical SMILES: CCCCN1CCc2c(C1c1cc(C)ccc1F)nc[nH]2
• InChI: InChI=1S/C17H22FN3/c1-3-4-8-21-9-7-15-16(20-11-19-15)17(21)13-10-12(2)5-6-14(13)18/h5-6,10-11,17H,3-4,7-9H2,1-2H3,(H,19,20)
• InChIKey: XDJGXNRSVHMQHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.93793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9750624
• LogD (pH = 7.4): 3.3680403
• Log P: 3.5252843
• 摩尔折射率: 83.8199 cm^3
• 极化性: 31.750526 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.98
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4