ethyl 6-amino-4-(4-methoxyphenyl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carboxylate

• ChemBase编号: 60342
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: O1C(=C(C(c2ccc(cc2)OC)c2c1[nH]nc2C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)OC)c(C)n[nH]2
• InChI: InChI=1S/C17H19N3O4/c1-4-23-17(21)14-13(10-5-7-11(22-3)8-6-10)12-9(2)19-20-16(12)24-15(14)18/h5-8,13H,4,18H2,1-3H3,(H,19,20)
• InChIKey: LHMYJBUEMRJYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-amino-4-(4-methoxyphenyl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carboxylate
• IUPAC传统名: ethyl 6-amino-4-(4-methoxyphenyl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carboxylate
• 别名: Ethyl 6-amino-4-(4-methoxyphenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carboxylate

登记号

• MDL号: MFCD00245329
• PubChem SID: 162026083
• PubChem CID: 3653624

理论计算性质

• Acid pKa: 10.642387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9108095
• LogD (pH = 7.4): 1.9117403
• Log P: 1.9119976
• 摩尔折射率: 97.6168 cm^3
• 极化性: 33.695087 Å^3
• 极化表面积: 99.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false