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

• ChemBase编号: 222348
• 分子式: C25H24N4O4S
• 平均质量: 476.54746
• 单一同位素质量: 476.15182627
• SMILES: c12c(cc(s2)C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(nn1c1ccccc1)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1cc2c(s1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C25H24N4O4S/c1-14-17-11-19(34-25(17)29(27-14)15-7-5-4-6-8-15)24(30)26-20-16-9-10-28(2)12-18(16)21(31-3)23-22(20)32-13-33-23/h4-8,11H,9-10,12-13H2,1-3H3,(H,26,30)
• InChIKey: IVIZKYUZBNISSS-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}-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxamide

登记号

• PubChem SID: 164278258
• PubChem CID: 39377977

理论计算性质

• Acid pKa: 9.183449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.785462
• LogD (pH = 7.4): 3.9277365
• Log P: 4.0162296
• 摩尔折射率: 130.7692 cm^3
• 极化性: 50.371147 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