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

• ChemBase编号: 436343
• 分子式: C20H18F3N3
• 平均质量: 357.3722296
• 单一同位素质量: 357.14528225
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c(ccc(c1)F)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)Cc1cc(F)ccc1C
• InChI: InChI=1S/C20H18F3N3/c1-12-2-3-14(21)8-13(12)10-26-7-6-18-19(11-26)25-20(24-18)16-5-4-15(22)9-17(16)23/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: YPUWBVRALKIANC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.544157
• LogD (pH = 7.4): 4.0819592
• Log P: 4.299603
• 摩尔折射率: 105.7354 cm^3
• 极化性: 35.8413 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: 3.56
• LOG S: -3.84
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3