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

• ChemBase编号: 408330
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(C#N)ccc1)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1CCc2c(C1c1cccc(c1)C#N)nc[nH]2
• InChI: InChI=1S/C22H22N4/c1-2-17-7-3-4-8-19(17)14-26-11-10-20-21(25-15-24-20)22(26)18-9-5-6-16(12-18)13-23/h3-9,12,15,22H,2,10-11,14H2,1H3,(H,24,25)
• InChIKey: KYKTVUANCRYYIA-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}benzonitrile
• IUPAC传统名: 3-{5-[(2-ethylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• 别名: 3-[5-(2-ethylbenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1127384
• LogD (pH = 7.4): 4.020634
• Log P: 4.0838213
• 摩尔折射率: 104.6651 cm^3
• 极化性: 39.8728 Å^3
• 极化表面积: 55.71 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: 2.87
• LOG S: -3.4
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 4