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

• ChemBase编号: 564457
• 分子式: C19H21F2N5
• 平均质量: 357.4003464
• 单一同位素质量: 357.17650214
• SMILES: c1(nc2c([nH]1)CCN(Cc1nc(c(n1C)C)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)Cc1nc(c(n1C)C)C
• InChI: InChI=1S/C19H21F2N5/c1-11-12(2)25(3)18(22-11)10-26-7-6-16-17(9-26)24-19(23-16)14-5-4-13(20)8-15(14)21/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,24)
• InChIKey: OLSHDGQFDGBSHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69893235
• LogD (pH = 7.4): 2.0666037
• Log P: 2.1527839
• 摩尔折射率: 107.3975 cm^3
• 极化性: 36.523212 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.92
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3