8-{pyrazolo[1,5-a]pyrimidin-3-yl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 388145
• 分子式: C16H12N4O3
• 平均质量: 308.29148
• 单一同位素质量: 308.09094026
• SMILES: c1(c2n(nc1)cccn2)C1c2c(NC(=O)C1)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1cnn2c1nccc2
• InChI: InChI=1S/C16H12N4O3/c21-15-5-9(11-7-18-20-3-1-2-17-16(11)20)10-4-13-14(23-8-22-13)6-12(10)19-15/h1-4,6-7,9H,5,8H2,(H,19,21)
• InChIKey: LJLANSCQIMEMRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{pyrazolo[1,5-a]pyrimidin-3-yl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-{pyrazolo[1,5-a]pyrimidin-3-yl}-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-pyrazolo[1,5-a]pyrimidin-3-yl-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.77761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2403811
• LogD (pH = 7.4): 1.2404017
• Log P: 1.2404022
• 摩尔折射率: 92.312 cm^3
• 极化性: 30.480768 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 1
• 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: -2.59
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 1