ethyl 3-[6-amino-5-cyano-4-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]benzoate

• ChemBase编号: 539654
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1cc(C(=O)OCC)ccc1)C#N
• Canonical SMILES: CCOC(=O)c1cccc(c1)c1nc(N)c(c(c1)c1cnn(c1)C)C#N
• InChI: InChI=1S/C19H17N5O2/c1-3-26-19(25)13-6-4-5-12(7-13)17-8-15(14-10-22-24(2)11-14)16(9-20)18(21)23-17/h4-8,10-11H,3H2,1-2H3,(H2,21,23)
• InChIKey: IPDRCEAWNBTJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[6-amino-5-cyano-4-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]benzoate
• IUPAC传统名: ethyl 3-[6-amino-5-cyano-4-(1-methylpyrazol-4-yl)pyridin-2-yl]benzoate
• 别名: ethyl 3-[6-amino-5-cyano-4-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]benzoate

理论计算性质

JChem

• Acid pKa: 19.179756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8453367
• LogD (pH = 7.4): 2.8456433
• Log P: 2.845647
• 摩尔折射率: 110.2143 cm^3
• 极化性: 39.149734 Å^3
• 极化表面积: 106.82 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: 1
• Log P: 3.28
• LOG S: -4.8
• 极化表面积: 106.82 Å^2
• 可自由旋转的化学键: 5