methyl 4-[2-amino-6-(2-chlorophenyl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 826071
• 分子式: C17H12ClN5O2
• 平均质量: 353.76248
• 单一同位素质量: 353.06795233
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c1)c1c(Cl)cccc1)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1ccccc1Cl
• InChI: InChI=1S/C17H12ClN5O2/c1-25-17(24)15-12(8-21-23-15)10-6-14(22-16(20)11(10)7-19)9-4-2-3-5-13(9)18/h2-6,8H,1H3,(H2,20,22)(H,21,23)
• InChIKey: YERQYTYVQIXMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-6-(2-chlorophenyl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-[2-amino-6-(2-chlorophenyl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate
• 别名: methyl 4-[2-amino-6-(2-chlorophenyl)-3-cyanopyridin-4-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.171997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1550179
• LogD (pH = 7.4): 3.1543298
• Log P: 3.1550581
• 摩尔折射率: 94.6825 cm^3
• 极化性: 37.42757 Å^3
• 极化表面积: 117.68 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: 2
• Log P: 2.88
• LOG S: -4.5
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 4