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

• ChemBase编号: 351448
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c1)c1cc(c(cc1)C)C)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H17N5O2/c1-10-4-5-12(6-11(10)2)16-7-13(14(8-20)18(21)23-16)15-9-22-24-17(15)19(25)26-3/h4-7,9H,1-3H3,(H2,21,23)(H,22,24)
• InChIKey: WPZWQQXYSCIPGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.17419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.577687
• LogD (pH = 7.4): 3.5771298
• Log P: 3.5778563
• 摩尔折射率: 99.9601 cm^3
• 极化性: 39.091812 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: 3.32
• LOG S: -4.83
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 4