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

• ChemBase编号: 217646
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c12C(n3ncnc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)n1cncn1
• InChI: InChI=1S/C14H16N4O3/c1-17-4-3-9-5-10-12(21-8-20-10)13(19-2)11(9)14(17)18-7-15-6-16-18/h5-7,14H,3-4,8H2,1-2H3
• InChIKey: WDPFFNRQIFIPNU-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-1,2,4-triazole
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,2,4-triazole

登记号

• PubChem SID: 164273556
• PubChem CID: 16407644

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0243468
• LogD (pH = 7.4): 1.2844661
• Log P: 1.2890327
• 摩尔折射率: 87.0445 cm^3
• 极化性: 28.956701 Å^3
• 极化表面积: 61.64 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