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

• ChemBase编号: 519430
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12C(N(Cc3oc(cc3)c3c(C#N)cccc3)CCc1[nH]cn2)CC
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C20H20N4O/c1-2-18-20-17(22-13-23-20)9-10-24(18)12-15-7-8-19(25-15)16-6-4-3-5-14(16)11-21/h3-8,13,18H,2,9-10,12H2,1H3,(H,22,23)
• InChIKey: SLUZAVSIPVCVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1157293
• LogD (pH = 7.4): 2.6202848
• Log P: 2.9081616
• 摩尔折射率: 97.0875 cm^3
• 极化性: 38.170185 Å^3
• 极化表面积: 68.85 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.0
• 极化表面积: 68.85 Å^2
• 可自由旋转的化学键: 4