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

• ChemBase编号: 735324
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(cn(c2c1cccc2)CC)c1nc(c(c(c2cn(nc2)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1cn(c2c1cccc2)CC
• InChI: InChI=1S/C20H18N6/c1-3-26-12-17(14-6-4-5-7-19(14)26)18-8-15(13-10-23-25(2)11-13)16(9-21)20(22)24-18/h4-8,10-12H,3H2,1-2H3,(H2,22,24)
• InChIKey: UJSMPCNLSFKOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.115257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1644416
• LogD (pH = 7.4): 3.164606
• Log P: 3.1646082
• 摩尔折射率: 114.1722 cm^3
• 极化性: 41.816135 Å^3
• 极化表面积: 85.45 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: 1
• Log P: 3.63
• LOG S: -5.06
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 3