methyl 4-[2-amino-3-cyano-5-methyl-6-(4-methylphenyl)pyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 749224
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)C)N)C#N)c(n[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c(C#N)c(N)nc(c1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H17N5O2/c1-10-4-6-12(7-5-10)16-11(2)15(13(8-20)18(21)23-16)14-9-22-24-17(14)19(25)26-3/h4-7,9H,1-3H3,(H2,21,23)(H,22,24)
• InChIKey: CSAFHLJJNFMTFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-3-cyano-5-methyl-6-(4-methylphenyl)pyridin-4-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-[2-amino-3-cyano-5-methyl-6-(4-methylphenyl)pyridin-4-yl]-1H-pyrazole-3-carboxylate
• 别名: methyl 4-[2-amino-3-cyano-5-methyl-6-(4-methylphenyl)pyridin-4-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.195266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5774796
• LogD (pH = 7.4): 3.5771616
• Log P: 3.5778563
• 摩尔折射率: 99.9601 cm^3
• 极化性: 39.09097 Å^3
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 3
• 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