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

• ChemBase编号: 703934
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c12C(c3oc(cc3)c3c(C#N)cccc3)N(Cc3cocc3)CCc1[nH]cn2
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)C1N(CCc2c1nc[nH]2)Cc1ccoc1
• InChI: InChI=1S/C22H18N4O2/c23-11-16-3-1-2-4-17(16)19-5-6-20(28-19)22-21-18(24-14-25-21)7-9-26(22)12-15-8-10-27-13-15/h1-6,8,10,13-14,22H,7,9,12H2,(H,24,25)
• InChIKey: HHFXVUCVJADSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]furan-2-yl}benzonitrile
• IUPAC传统名: 2-{5-[5-(furan-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]furan-2-yl}benzonitrile
• 别名: 2-{5-[5-(3-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-2-furyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 12.913395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8909571
• LogD (pH = 7.4): 2.8289382
• Log P: 2.89355
• 摩尔折射率: 104.9409 cm^3
• 极化性: 40.923267 Å^3
• 极化表面积: 81.99 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.8
• 极化表面积: 81.99 Å^2
• 可自由旋转的化学键: 4