2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 549212
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)O)N)C#N)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1c(C)c(nc(c1C#N)N)c1ccc(cc1)O)C
• InChI: InChI=1S/C20H21N5O2/c1-11-17(18-12(2)24-25(8-9-26)13(18)3)16(10-21)20(22)23-19(11)14-4-6-15(27)7-5-14/h4-7,26-27H,8-9H2,1-3H3,(H2,22,23)
• InChIKey: ZONKYKPKVGEBBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-6-(4-hydroxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.01464
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.333615
• LogD (pH = 7.4): 2.3256624
• Log P: 2.336048
• 摩尔折射率: 116.496 cm^3
• 极化性: 41.236786 Å^3
• 极化表面积: 120.98 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: 5
• 质子供体: 3
• Log P: 2.75
• LOG S: -3.88
• 极化表面积: 120.98 Å^2
• 可自由旋转的化学键: 4