3-{5-[(5-fluoro-2-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

• ChemBase编号: 374912
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(C#N)ccc1)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCc2c(C1c1cccc(c1)C#N)nc[nH]2)F
• InChI: InChI=1S/C21H19FN4O/c1-27-19-6-5-17(22)10-16(19)12-26-8-7-18-20(25-13-24-18)21(26)15-4-2-3-14(9-15)11-23/h2-6,9-10,13,21H,7-8,12H2,1H3,(H,24,25)
• InChIKey: UOQGHBAWHMZWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-fluoro-2-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• IUPAC传统名: 3-{5-[(5-fluoro-2-methoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• 别名: 3-[5-(5-fluoro-2-methoxybenzyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 12.938946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.316107
• LogD (pH = 7.4): 3.0647137
• Log P: 3.110862
• 摩尔折射率: 101.7025 cm^3
• 极化性: 38.405567 Å^3
• 极化表面积: 64.94 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: 1
• Log P: 1.92
• LOG S: -2.74
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 4