5-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 464485
• 分子式: C14H15ClFN3
• 平均质量: 279.7404032
• 单一同位素质量: 279.0938534
• SMILES: c1(c(c(ccc1F)C)Cl)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: Fc1ccc(c(c1CN1CCc2c(C1)nc[nH]2)Cl)C
• InChI: InChI=1S/C14H15ClFN3/c1-9-2-3-11(16)10(14(9)15)6-19-5-4-12-13(7-19)18-8-17-12/h2-3,8H,4-7H2,1H3,(H,17,18)
• InChIKey: QWSSBKVYSWAEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2-chloro-6-fluoro-3-methylbenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.90749747
• LogD (pH = 7.4): 2.3870664
• Log P: 2.5934737
• 摩尔折射率: 75.0058 cm^3
• 极化性: 28.133823 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.75
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2