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

• ChemBase编号: 784499
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2nc(c(c(c3c(ccc(c3)O)OC)c2)C#N)N)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1nc(N)c(c(c1)c1cc(O)ccc1OC)C#N
• InChI: InChI=1S/C20H21N5O2/c1-4-7-25-12(2)17(11-23-25)18-9-14(16(10-21)20(22)24-18)15-8-13(26)5-6-19(15)27-3/h5-6,8-9,11,26H,4,7H2,1-3H3,(H2,22,24)
• InChIKey: FQAPOCUQZOQUQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.370958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.102801
• LogD (pH = 7.4): 3.0984225
• Log P: 3.1030173
• 摩尔折射率: 116.3068 cm^3
• 极化性: 41.46434 Å^3
• 极化表面积: 109.98 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: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.21
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5