2-amino-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 348307
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)O)N)C#N)c(n(nc1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn(c1C)CC)C)c1ccc(cc1)O
• InChI: InChI=1S/C19H19N5O/c1-4-24-12(3)16(10-22-24)17-11(2)18(23-19(21)15(17)9-20)13-5-7-14(25)8-6-13/h5-8,10,25H,4H2,1-3H3,(H2,21,23)
• InChIKey: FLTKLFLINYYCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-(4-hydroxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.014772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2502565
• LogD (pH = 7.4): 3.241219
• Log P: 3.2515876
• 摩尔折射率: 110.3608 cm^3
• 极化性: 38.88226 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: 3.45
• LOG S: -4.26
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 3