methyl 5-(6-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 830677
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c[nH]c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C19H18N4O4/c1-11-3-4-15-13(7-11)17(24)14(9-20-15)18(25)22-5-6-23-12(10-22)8-16(21-23)19(26)27-2/h3-4,7-9H,5-6,10H2,1-2H3,(H,20,24)
• InChIKey: GBGWXPKCMPPLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(6-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(6-methyl-4-oxo-1H-quinoline-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(6-methyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.028838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7799155
• LogD (pH = 7.4): 1.6945066
• Log P: 1.7811406
• 摩尔折射率: 110.8276 cm^3
• 极化性: 36.574986 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 0.32
• LOG S: -3.46
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 3