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

• ChemBase编号: 716863
• 分子式: C17H13N5O3
• 平均质量: 335.31682
• 单一同位素质量: 335.1018393
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c1)c1cc(O)ccc1)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1cccc(c1)O
• InChI: InChI=1S/C17H13N5O3/c1-25-17(24)15-13(8-20-22-15)11-6-14(21-16(19)12(11)7-18)9-3-2-4-10(23)5-9/h2-6,8,23H,1H3,(H2,19,21)(H,20,22)
• InChIKey: GIGGQIFNZNTXOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.280238
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2472644
• LogD (pH = 7.4): 2.24179
• Log P: 2.2474482
• 摩尔折射率: 91.8586 cm^3
• 极化性: 36.15563 Å^3
• 极化表面积: 137.91 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: 6
• 质子供体: 3
• Log P: 1.66
• LOG S: -2.75
• 极化表面积: 137.91 Å^2
• 可自由旋转的化学键: 4