methyl 9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-pyrazolo[3,2-b]quinazoline-3-carboxylate

• ChemBase编号: 223950
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c12n(ncc1C(=O)OC)C(C1=C(N2)CCCC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1C2=C(CCCC2=O)Nc2n1ncc2C(=O)OC
• InChI: InChI=1S/C19H19N3O4/c1-25-12-8-6-11(7-9-12)17-16-14(4-3-5-15(16)23)21-18-13(19(24)26-2)10-20-22(17)18/h6-10,17,21H,3-5H2,1-2H3
• InChIKey: IRMRLTWRWKBASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-pyrazolo[3,2-b]quinazoline-3-carboxylate
• IUPAC传统名: methyl 9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,9H-pyrazolo[3,2-b]quinazoline-3-carboxylate

登记号

• PubChem SID: 164279860
• PubChem CID: 49652610

理论计算性质

• Acid pKa: 11.18493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5240989
• LogD (pH = 7.4): 2.5240507
• Log P: 2.5241187
• 摩尔折射率: 108.176 cm^3
• 极化性: 36.105843 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds