3-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 841666
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN(C)C)CC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)c1c[nH]c2c(c1=O)cccc2F)C
• InChI: InChI=1S/C19H20FN5O2/c1-23(2)10-12-8-13-11-24(6-7-25(13)22-12)19(27)15-9-21-17-14(18(15)26)4-3-5-16(17)20/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,21,26)
• InChIKey: WLKSYKGTPJTCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{2-[(dimethylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-8-fluoro-1H-quinolin-4-one
• 别名: 3-{[2-[(dimethylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-8-fluoro-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.142151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22102131
• LogD (pH = 7.4): 0.7262294
• Log P: 0.870733
• 摩尔折射率: 112.37 cm^3
• 极化性: 37.071663 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.85
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3