methyl 4-[2-amino-3-cyano-6-(2,4-difluorophenyl)-5-methylpyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 661794
• 分子式: C18H13F2N5O2
• 平均质量: 369.3249264
• 单一同位素质量: 369.10373112
• SMILES: c1(c2c(c(nc(c2C)c2c(cc(cc2)F)F)N)C#N)c(n[nH]c1)C(=O)OC
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]nc1C(=O)OC)C)c1ccc(cc1F)F
• InChI: InChI=1S/C18H13F2N5O2/c1-8-14(12-7-23-25-16(12)18(26)27-2)11(6-21)17(22)24-15(8)10-4-3-9(19)5-13(10)20/h3-5,7H,1-2H3,(H2,22,24)(H,23,25)
• InChIKey: AWZZMJKHGXNODJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.191717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3497887
• LogD (pH = 7.4): 3.3491426
• Log P: 3.3498387
• 摩尔折射率: 95.3517 cm^3
• 极化性: 36.6626 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: 3.34
• LOG S: -5.01
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 4