4-(5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazol-1-yl)-N'-[(1E)-2-methylpropylidene]benzohydrazide

• ChemBase编号: 188174
• 分子式: C24H27N7O4
• 平均质量: 477.51568
• 单一同位素质量: 477.21245238
• SMILES: c1(n(nnn1)c1ccc(C(=O)N/N=C/C(C)C)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2c2nnnn2c2ccc(cc2)C(=O)N/N=C/C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H27N7O4/c1-14(2)12-25-27-24(32)15-5-7-17(8-6-15)31-23(26-28-29-31)20-19-16(9-10-30(20)3)11-18-21(22(19)33-4)35-13-34-18/h5-8,11-12,14,20H,9-10,13H2,1-4H3,(H,27,32)/b25-12+
• InChIKey: LIOCKXIARCISKK-BRJLIKDPSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazol-1-yl)-N'-[(1E)-2-methylpropylidene]benzohydrazide
• IUPAC传统名: 4-(5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,2,3,4-tetrazol-1-yl)-N'-[(1E)-2-methylpropylidene]benzohydrazide

登记号

• PubChem SID: 164244084
• PubChem CID: 9662673

理论计算性质

• Acid pKa: 12.273426
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.4910157
• LogD (pH = 7.4): 2.6307032
• Log P: 2.6328144
• 摩尔折射率: 131.2154 cm^3
• 极化性: 49.27591 Å^3
• 极化表面积: 115.99 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

• 分类: Derivatives & analogs of Natural Compounds