5-ethyl-3-methyl-1H,4H,5H-pyrazolo[4,3-c]quinolin-4-one

• ChemBase编号: 4811
• 分子式: C13H13N3O
• 平均质量: 227.26182
• 单一同位素质量: 227.10586205
• SMILES: c1cc2c(cc1)c1c(c(=O)n2CC)c(C)n[nH]1
• Canonical SMILES: CCn1c2ccccc2c2c(c1=O)c(C)n[nH]2
• InChI: InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)
• InChIKey: ASEHARDUZDZEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-methyl-1H,4H,5H-pyrazolo[4,3-c]quinolin-4-one
• IUPAC传统名: 5-ethyl-3-methyl-1H-pyrazolo[4,3-c]quinolin-4-one
• 别名: 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE

登记号

• PubChem SID: 99443629; 160968243
• PubChem CID: 708346

理论计算性质

JChem

• Acid pKa: 8.487556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.315103
• LogD (pH = 7.4): 1.282283
• Log P: 1.3155395
• 摩尔折射率: 66.6906 cm^3
• 极化性: 25.82716 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.05
• LOG S: -2.46
• 溶解度: 7.83e-01 g/l

详细说明

DrugBank - DB07158

Drug information: experimental