1,5-dimethyl-4-{6-oxo-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 617137
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2c(NC(=O)C1)cc1c(c2)OCO1
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H19N3O4/c1-12-20(21(26)24(23(12)2)13-6-4-3-5-7-13)15-9-19(25)22-16-10-18-17(8-14(15)16)27-11-28-18/h3-8,10,15H,9,11H2,1-2H3,(H,22,25)
• InChIKey: XYZBMJVUAVYLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{6-oxo-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{6-oxo-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-8-yl}-2-phenylpyrazol-3-one
• 别名: 8-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.777146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6885297
• LogD (pH = 7.4): 1.6885303
• Log P: 1.6885306
• 摩尔折射率: 104.2711 cm^3
• 极化性: 38.964027 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.51
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2