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

• ChemBase编号: 203517
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(n(c2cc(c(cc2)C)C)cnn1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nncn2c2ccc(c(c2)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H24N4O3/c1-13-5-6-16(9-14(13)2)26-11-23-24-22(26)19-18-15(7-8-25(19)3)10-17-20(21(18)27-4)29-12-28-17/h5-6,9-11,19H,7-8,12H2,1-4H3
• InChIKey: SHPVQSVEQPYVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylphenyl)-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4H-1,2,4-triazole
• IUPAC传统名: 4-(3,4-dimethylphenyl)-3-{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: 164259427
• PubChem CID: 3587051

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1269817
• LogD (pH = 7.4): 2.4051027
• Log P: 2.4101
• 摩尔折射率: 122.0723 cm^3
• 极化性: 42.713596 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 3
• 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