5-{[4-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethyl-4-methyl-1H-imidazole

• ChemBase编号: 484564
• 分子式: C19H21F2N5
• 平均质量: 357.4003464
• 单一同位素质量: 357.17650214
• SMILES: C1(N(Cc2[nH]c(nc2C)CC)CCc2c1nc[nH]2)c1c(F)cccc1F
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1c1c(F)cccc1F)nc[nH]2)C
• InChI: InChI=1S/C19H21F2N5/c1-3-16-24-11(2)15(25-16)9-26-8-7-14-18(23-10-22-14)19(26)17-12(20)5-4-6-13(17)21/h4-6,10,19H,3,7-9H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: UYODJZQQFPUEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethyl-4-methyl-1H-imidazole
• IUPAC传统名: 4-{[4-(2,6-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-ethyl-5-methyl-3H-imidazole
• 别名: 4-(2,6-difluorophenyl)-5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.923665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36065623
• LogD (pH = 7.4): 2.149672
• Log P: 2.3116407
• 摩尔折射率: 96.2255 cm^3
• 极化性: 35.944305 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.64
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4