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

• ChemBase编号: 777191
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c1)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]nc1C(=O)OC)c1ccc(cc1C)O
• InChI: InChI=1S/C18H15N5O3/c1-9-5-10(24)3-4-11(9)15-6-12(13(7-19)17(20)22-15)14-8-21-23-16(14)18(25)26-2/h3-6,8,24H,1-2H3,(H2,20,22)(H,21,23)
• InChIKey: LUKCLVNAWAONCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.077928
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.760651
• LogD (pH = 7.4): 2.7518883
• Log P: 2.7608695
• 摩尔折射率: 96.8998 cm^3
• 极化性: 37.91718 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: 2.09
• LOG S: -3.22
• 极化表面积: 137.91 Å^2
• 可自由旋转的化学键: 4