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

• ChemBase编号: 215268
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(C2c3c(c4c(cc3CCN2C)OCO4)OC)nc(cc1C)C
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1nc(cc1C)C
• InChI: InChI=1S/C17H21N3O3/c1-10-7-11(2)20(18-10)17-14-12(5-6-19(17)3)8-13-15(16(14)21-4)23-9-22-13/h7-8,17H,5-6,9H2,1-4H3
• InChIKey: JQQASTAMFOAACM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271178
• PubChem CID: 16405880

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.618234
• LogD (pH = 7.4): 2.2857604
• Log P: 2.3064837
• 摩尔折射率: 97.6116 cm^3
• 极化性: 33.32702 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds