2-amino-4-(3,4-dihydroxyphenyl)-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 742529
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)O)C#N)N)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1nc(N)c(c(c1)c1ccc(c(c1)O)O)C#N
• InChI: InChI=1S/C19H19N5O2/c1-3-6-24-11(2)15(10-22-24)16-8-13(14(9-20)19(21)23-16)12-4-5-17(25)18(26)7-12/h4-5,7-8,10,25-26H,3,6H2,1-2H3,(H2,21,23)
• InChIKey: FTAUQBHKDVQZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(5-methyl-1-propylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,4-dihydroxyphenyl)-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.358363
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9562426
• LogD (pH = 7.4): 2.9120948
• Log P: 2.9571233
• 摩尔折射率: 111.8245 cm^3
• 极化性: 39.541767 Å^3
• 极化表面积: 120.98 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: 5
• 质子供体: 3
• Log P: 2.91
• LOG S: -3.92
• 极化表面积: 120.98 Å^2
• 可自由旋转的化学键: 4