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

• ChemBase编号: 771782
• 分子式: C17H17ClFN5
• 平均质量: 345.8017832
• 单一同位素质量: 345.11565147
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c(cc(cc1)F)Cl)Cc1c(nc[nH]1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)C1N(CCc2c1nc[nH]2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H17ClFN5/c1-10-15(22-8-20-10)7-24-5-4-14-16(23-9-21-14)17(24)12-3-2-11(19)6-13(12)18/h2-3,6,8-9,17H,4-5,7H2,1H3,(H,20,22)(H,21,23)
• InChIKey: XPZKJFWSPZUDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-chloro-4-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methyl-1H-imidazole
• IUPAC传统名: 4-{[4-(2-chloro-4-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-3H-imidazole
• 别名: 4-(2-chloro-4-fluorophenyl)-5-[(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: 12.906319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40526232
• LogD (pH = 7.4): 1.8558074
• Log P: 1.949383
• 摩尔折射率: 91.7463 cm^3
• 极化性: 34.55448 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 0.72
• LOG S: -1.33
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3