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

• ChemBase编号: 621467
• 分子式: C13H14FN3
• 平均质量: 231.2687632
• 单一同位素质量: 231.11717568
• SMILES: c12C(c3c(ccc(c3)C)F)NCCc2[nH]cn1
• Canonical SMILES: Cc1ccc(c(c1)C1NCCc2c1nc[nH]2)F
• InChI: InChI=1S/C13H14FN3/c1-8-2-3-10(14)9(6-8)12-13-11(4-5-15-12)16-7-17-13/h2-3,6-7,12,15H,4-5H2,1H3,(H,16,17)
• InChIKey: NDIYGFDVTHWRHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2-fluoro-5-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 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: 12.942732
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.56062585
• LogD (pH = 7.4): 1.6858687
• Log P: 1.8183374
• 摩尔折射率: 64.6516 cm^3
• 极化性: 24.390654 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.07
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1