2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 761128
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)c1ccc(cc1)O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H19N5O/c1-4-24-12(3)18(11(2)23-24)17-9-15(16(10-20)19(21)22-17)13-5-7-14(25)8-6-13/h5-9,25H,4H2,1-3H3,(H2,21,22)
• InChIKey: XESYASOHSIGXPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.812981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.868186
• LogD (pH = 7.4): 2.85316
• Log P: 2.8695364
• 摩尔折射率: 109.9111 cm^3
• 极化性: 38.882217 Å^3
• 极化表面积: 100.75 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: 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