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

• ChemBase编号: 660593
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c2c(c(nc(c3c[nH]c4c3cccc4)c2)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N6/c1-3-26-11-17(12(2)25-26)14-8-19(24-20(22)15(14)9-21)16-10-23-18-7-5-4-6-13(16)18/h4-8,10-11,23H,3H2,1-2H3,(H2,22,24)
• InChIKey: JMTKWESGRUMZAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0717154
• LogD (pH = 7.4): 3.072295
• Log P: 3.0723023
• 摩尔折射率: 113.867 cm^3
• 极化性: 41.816982 Å^3
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.11
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3