methyl 4-[2-amino-3-cyano-6-(4-ethoxyphenyl)pyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 855078
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c1)c1ccc(cc1)OCC)N)C#N
• Canonical SMILES: CCOc1ccc(cc1)c1nc(N)c(c(c1)c1c[nH]nc1C(=O)OC)C#N
• InChI: InChI=1S/C19H17N5O3/c1-3-27-12-6-4-11(5-7-12)16-8-13(14(9-20)18(21)23-16)15-10-22-24-17(15)19(25)26-2/h4-8,10H,3H2,1-2H3,(H2,21,23)(H,22,24)
• InChIKey: KJORBLSOYGRQAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.174277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7499664
• LogD (pH = 7.4): 2.7494237
• Log P: 2.7501502
• 摩尔折射率: 101.0895 cm^3
• 极化性: 39.91012 Å^3
• 极化表面积: 126.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.46
• 极化表面积: 126.91 Å^2
• 可自由旋转的化学键: 6