2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-7-hydroxy-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase编号: 786766
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c12nc(c(c(c3cn(nc3)CC)c1CCc1c2cccc1O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)CC)CCc1c2cccc1O
• InChI: InChI=1S/C19H17N5O/c1-2-24-10-11(9-22-24)17-14-7-6-12-13(4-3-5-16(12)25)18(14)23-19(21)15(17)8-20/h3-5,9-10,25H,2,6-7H2,1H3,(H2,21,23)
• InChIKey: VZRLYYZWDHAFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-7-hydroxy-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethylpyrazol-4-yl)-7-hydroxy-5H,6H-benzo[h]quinoline-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-1H-pyrazol-4-yl)-7-hydroxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.658736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.101335
• LogD (pH = 7.4): 3.0993443
• Log P: 3.1017218
• 摩尔折射率: 108.4501 cm^3
• 极化性: 38.148617 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.49
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 2