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

• ChemBase编号: 542725
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12C(N(Cc3cc(cc(c3)OC)OC)CCc1[nH]cn2)c1ccc(C#N)cc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2c2ccc(cc2)C#N)nc[nH]3)cc(c1)OC
• InChI: InChI=1S/C22H22N4O2/c1-27-18-9-16(10-19(11-18)28-2)13-26-8-7-20-21(25-14-24-20)22(26)17-5-3-15(12-23)4-6-17/h3-6,9-11,14,22H,7-8,13H2,1-2H3,(H,24,25)
• InChIKey: IEGVMVHTXXLIQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8834254
• LogD (pH = 7.4): 2.7521565
• Log P: 2.8104887
• 摩尔折射率: 107.9493 cm^3
• 极化性: 41.26982 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.55
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5