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

• ChemBase编号: 718472
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C20H22N4/c1-2-15-6-3-4-7-17(15)13-24-11-9-18-19(23-14-22-18)20(24)16-8-5-10-21-12-16/h3-8,10,12,14,20H,2,9,11,13H2,1H3,(H,22,23)
• InChIKey: ALDDRNGBFNIUHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9382925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0112252
• LogD (pH = 7.4): 2.9442406
• Log P: 3.0100527
• 摩尔折射率: 96.7866 cm^3
• 极化性: 37.13878 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -0.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4