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

• ChemBase编号: 222138
• 分子式: C18H21BrN4O4
• 平均质量: 437.28774
• 单一同位素质量: 436.07461717
• SMILES: c1(c(cn(n1)CC)Br)C(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1nn(cc1Br)CC
• InChI: InChI=1S/C18H21BrN4O4/c1-4-23-8-12(19)14(21-23)18(24)20-13-10-5-6-22(2)7-11(10)15(25-3)17-16(13)26-9-27-17/h8H,4-7,9H2,1-3H3,(H,20,24)
• InChIKey: FXSLXJPQHMVPCA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278048
• PubChem CID: 39377691

理论计算性质

• Acid pKa: 8.901703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.221799
• LogD (pH = 7.4): 2.3554044
• Log P: 2.4512491
• 摩尔折射率: 116.5767 cm^3
• 极化性: 39.36221 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