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

• ChemBase编号: 684185
• 分子式: C20H20FN3
• 平均质量: 321.3913032
• 单一同位素质量: 321.16412588
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1c(c(ccc1)C)F
• Canonical SMILES: Fc1c(cccc1C)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H20FN3/c1-14-6-5-9-16(19(14)21)12-24-11-10-17-18(13-24)23-20(22-17)15-7-3-2-4-8-15/h2-9H,10-13H2,1H3,(H,22,23)
• InChIKey: HRCGPRVXFAIYGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.3026 cm^3
• 极化性: 36.505733 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.25607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2731948
• LogD (pH = 7.4): 3.817225
• Log P: 4.0141993

Provided by Chembridge

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.67