2-{[4-(2-fluoro-4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol

• ChemBase编号: 523056
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c(cc(cc1)OC)F)Cc1c(ccc(c1)C)O
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1nc[nH]2)Cc1cc(C)ccc1O
• InChI: InChI=1S/C21H22FN3O2/c1-13-3-6-19(26)14(9-13)11-25-8-7-18-20(24-12-23-18)21(25)16-5-4-15(27-2)10-17(16)22/h3-6,9-10,12,21,26H,7-8,11H2,1-2H3,(H,23,24)
• InChIKey: VWROQESXKUMYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluoro-4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol
• IUPAC传统名: 2-{[4-(2-fluoro-4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol
• 别名: 2-{[4-(2-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 9.080433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3203335
• LogD (pH = 7.4): 3.3674834
• Log P: 3.4646218
• 摩尔折射率: 103.003 cm^3
• 极化性: 38.946983 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.15
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4