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

• ChemBase编号: 536318
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1cc(OCCC)ccc1)C#N
• Canonical SMILES: CCCOc1cccc(c1)c1nc(N)c(c(c1)c1cnn(c1)C)C#N
• InChI: InChI=1S/C19H19N5O/c1-3-7-25-15-6-4-5-13(8-15)18-9-16(14-11-22-24(2)12-14)17(10-20)19(21)23-18/h4-6,8-9,11-12H,3,7H2,1-2H3,(H2,21,23)
• InChIKey: BNXGVRAGMQRWAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.174726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2067144
• LogD (pH = 7.4): 3.2070174
• Log P: 3.2070212
• 摩尔折射率: 109.1762 cm^3
• 极化性: 39.123756 Å^3
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.97
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 5