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

• ChemBase编号: 223599
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c12n(C(C3=C(N2)CCCC3=O)c2cc(c(cc2)OC)OC)ncc1C(=O)OC
• Canonical SMILES: COC(=O)c1cnn2c1NC1=C(C2c2ccc(c(c2)OC)OC)C(=O)CCC1
• InChI: InChI=1S/C20H21N3O5/c1-26-15-8-7-11(9-16(15)27-2)18-17-13(5-4-6-14(17)24)22-19-12(20(25)28-3)10-21-23(18)19/h7-10,18,22H,4-6H2,1-3H3
• InChIKey: KBVKCFUMWPZXKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279509
• PubChem CID: 49652349

理论计算性质

• Acid pKa: 11.184916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3664277
• LogD (pH = 7.4): 2.3663795
• Log P: 2.3664474
• 摩尔折射率: 114.6392 cm^3
• 极化性: 38.648087 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5
• 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