N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 221958
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cn(nc1)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H22N4O4/c1-25-9-8-16-17(12-25)19(28-2)21-20(29-13-30-21)18(16)24-22(27)14-10-23-26(11-14)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,24,27)
• InChIKey: RNCIDKHRPQFVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1-phenylpyrazole-4-carboxamide

登记号

• PubChem SID: 164277868
• PubChem CID: 39377475

理论计算性质

• Acid pKa: 9.660188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.366346
• LogD (pH = 7.4): 2.5147524
• Log P: 2.5977967
• 摩尔折射率: 114.0356 cm^3
• 极化性: 43.091362 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds