4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(trimethyl-1H-pyrazol-4-yl)butane-1,3-dione

• ChemBase编号: 208840
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c1(c(nn(c1C)C)C)C(=O)CC(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CC(=O)c2c(C)nn(c2C)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H27N3O5/c1-12-19(13(2)25(4)23-12)17(27)10-15(26)9-16-20-14(6-7-24(16)3)8-18-21(22(20)28-5)30-11-29-18/h8,16H,6-7,9-11H2,1-5H3
• InChIKey: LBGBFARVOLIROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(trimethyl-1H-pyrazol-4-yl)butane-1,3-dione
• IUPAC传统名: 4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(trimethylpyrazol-4-yl)butane-1,3-dione

登记号

• PubChem SID: 164264750
• PubChem CID: 4834803

理论计算性质

• Acid pKa: 9.303929
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.283141
• LogD (pH = 7.4): 1.9051986
• Log P: 1.929741
• 摩尔折射率: 122.9515 cm^3
• 极化性: 42.623066 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds