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

• ChemBase编号: 570276
• 分子式: C20H19F2N3
• 平均质量: 339.3817664
• 单一同位素质量: 339.15470406
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C20H19F2N3/c1-13-5-6-15(17(22)9-13)11-25-8-7-18-19(12-25)24-20(23-18)14-3-2-4-16(21)10-14/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,24)
• InChIKey: TVMDLSOYSYRGKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171261
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4458761
• LogD (pH = 7.4): 3.9682193
• Log P: 4.1569014
• 摩尔折射率: 105.519 cm^3
• 极化性: 36.14534 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.01
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3