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

• ChemBase编号: 214817
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12c(c3c(cc2CCN(C1n1nccc1)C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1cccn1
• InChI: InChI=1S/C15H17N3O3/c1-17-7-4-10-8-11-13(21-9-20-11)14(19-2)12(10)15(17)18-6-3-5-16-18/h3,5-6,8,15H,4,7,9H2,1-2H3
• InChIKey: DPEJRBRBESATNU-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}-1H-pyrazole
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pyrazole

登记号

• PubChem SID: 164270727
• PubChem CID: 12051684

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5067753
• LogD (pH = 7.4): 1.9650512
• Log P: 1.9755523
• 摩尔折射率: 87.8704 cm^3
• 极化性: 29.809732 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