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

• ChemBase编号: 762722
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c1(nn2c(c1)CN(Cc1c(=O)[nH]c3c(c1)ccc(c3)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H17FN4O3/c1-26-18(25)16-8-14-10-22(4-5-23(14)21-16)9-12-6-11-2-3-13(19)7-15(11)20-17(12)24/h2-3,6-8H,4-5,9-10H2,1H3,(H,20,24)
• InChIKey: VWSHWDLMPOIENW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4067016
• LogD (pH = 7.4): 1.5704569
• Log P: 1.6535068
• 摩尔折射率: 106.432 cm^3
• 极化性: 34.806328 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4