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

• ChemBase编号: 649710
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2c(c(nc(c2C)C2CC(OCC2)(C)C)N)C#N)c(n[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c(C)c(nc(c1C#N)N)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H23N5O3/c1-10-14(13-9-22-24-16(13)18(25)26-4)12(8-20)17(21)23-15(10)11-5-6-27-19(2,3)7-11/h9,11H,5-7H2,1-4H3,(H2,21,23)(H,22,24)
• InChIKey: VOCKWEZTFPEXDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2125225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2788165
• LogD (pH = 7.4): 2.2801976
• Log P: 2.280887
• 摩尔折射率: 102.5539 cm^3
• 极化性: 39.154724 Å^3
• 极化表面积: 126.91 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: 6
• 质子供体: 2
• Log P: 2.31
• LOG S: -4.13
• 极化表面积: 126.91 Å^2
• 可自由旋转的化学键: 4