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

• ChemBase编号: 565538
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2c(c(nc(c2)c2ccc(cc2)O)N)C#N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1cc(nc(c1C#N)N)c1ccc(cc1)O)C
• InChI: InChI=1S/C19H19N5O/c1-3-8-24-11-17(12(2)23-24)15-9-18(22-19(21)16(15)10-20)13-4-6-14(25)7-5-13/h4-7,9,11,25H,3,8H2,1-2H3,(H2,21,22)
• InChIKey: RMGSSGJYKFXCRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.997669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1915216
• LogD (pH = 7.4): 3.1817234
• Log P: 3.1924975
• 摩尔折射率: 109.2854 cm^3
• 极化性: 38.963306 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.32
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4