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

• ChemBase编号: 710311
• 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(cc(cc3)O)OC)c2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(N)c(c(c1)c1ccc(cc1OC)O)C#N)C
• InChI: InChI=1S/C20H21N5O2/c1-4-7-25-11-17(12(2)24-25)18-9-15(16(10-21)20(22)23-18)14-6-5-13(26)8-19(14)27-3/h5-6,8-9,11,26H,4,7H2,1-3H3,(H2,22,23)
• InChIKey: XTTLPBWRQCNOAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.431744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0339286
• LogD (pH = 7.4): 2.9964747
• Log P: 3.0348263
• 摩尔折射率: 115.7486 cm^3
• 极化性: 41.461746 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: 3.3
• LOG S: -4.35
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5