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

• ChemBase编号: 609151
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(nc(c(c1C)C1c2c(NC(=O)C1)cc1c(c2)OCO1)C)C(C)(C)C
• Canonical SMILES: O=C1Nc2cc3OCOc3cc2C(C1)c1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-10-18(11(2)22(21-10)19(3,4)5)13-7-17(23)20-14-8-16-15(6-12(13)14)24-9-25-16/h6,8,13H,7,9H2,1-5H3,(H,20,23)
• InChIKey: FTNKTHMHXLBDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 8-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 8-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-7,8-dihydro[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• LogD (pH = 5.5): 2.3715627
• LogD (pH = 7.4): 2.3734028
• Log P: 2.3734267
• 摩尔折射率: 107.0466 cm^3
• 极化性: 36.004837 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.778267
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.07
• LOG S: -3.46
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1