2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(1-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 821112
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(c(c(c2cn(nc2)CC)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)CC)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H17N7/c1-2-26-12-14(10-23-26)17-8-19(25-20(22)18(17)9-21)15-11-24-27(13-15)16-6-4-3-5-7-16/h3-8,10-13H,2H2,1H3,(H2,22,25)
• InChIKey: XXBDAZMSJBIRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(1-phenyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethylpyrazol-4-yl)-6-(1-phenylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-6-(1-phenyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.072077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9278708
• LogD (pH = 7.4): 2.9279873
• Log P: 2.9279888
• 摩尔折射率: 116.5507 cm^3
• 极化性: 41.872906 Å^3
• 极化表面积: 98.34 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: 3.4
• LOG S: -4.96
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 4