8-[3-(4-methylphenyl)-1H-pyrazol-4-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 578440
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(C2c3c(NC(=O)C2)cc2c(c3)OCO2)c(n[nH]c1)c1ccc(cc1)C
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1c[nH]nc1c1ccc(cc1)C
• InChI: InChI=1S/C20H17N3O3/c1-11-2-4-12(5-3-11)20-15(9-21-23-20)13-7-19(24)22-16-8-18-17(6-14(13)16)25-10-26-18/h2-6,8-9,13H,7,10H2,1H3,(H,21,23)(H,22,24)
• InChIKey: HMICUOARNWOMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-methylphenyl)-1H-pyrazol-4-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-[3-(4-methylphenyl)-1H-pyrazol-4-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-[3-(4-methylphenyl)-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: 13.714027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.411221
• LogD (pH = 7.4): 3.4113545
• Log P: 3.4113564
• 摩尔折射率: 98.0892 cm^3
• 极化性: 37.887577 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.68
• LOG S: -4.02
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 2