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

• ChemBase编号: 825673
• 分子式: C20H21FN4
• 平均质量: 336.4059432
• 单一同位素质量: 336.17502491
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ncccc1)Cc1c(c(c(cc1)C)F)C
• Canonical SMILES: Fc1c(C)ccc(c1C)CN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C20H21FN4/c1-13-6-7-15(14(2)18(13)21)11-25-10-8-16-19(24-12-23-16)20(25)17-5-3-4-9-22-17/h3-7,9,12,20H,8,10-11H2,1-2H3,(H,23,24)
• InChIKey: ZRROFSAETFYHKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9194765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7810645
• LogD (pH = 7.4): 3.5607378
• Log P: 3.6074576
• 摩尔折射率: 97.0712 cm^3
• 极化性: 36.68777 Å^3
• 极化表面积: 44.81 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: 1.9
• LOG S: -0.97
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3