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)-phenylmethylidene]benzohydrazide

• ChemBase编号: 186357
• 分子式: C27H25N7O4
• 平均质量: 511.5319
• 单一同位素质量: 511.19680232
• SMILES: c1(n(nnn1)c1ccc(C(=O)N/N=C/c2ccccc2)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1nnnn1c1ccc(cc1)C(=O)N/N=C/c1ccccc1
• InChI: InChI=1S/C27H25N7O4/c1-33-13-12-19-14-21-24(38-16-37-21)25(36-2)22(19)23(33)26-29-31-32-34(26)20-10-8-18(9-11-20)27(35)30-28-15-17-6-4-3-5-7-17/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,30,35)/b28-15+
• InChIKey: VQVHVSZZHQATDA-RWPZCVJISA-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)-phenylmethylidene]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)-phenylmethylidene]benzohydrazide

登记号

• PubChem SID: 164242267
• PubChem CID: 9665923

理论计算性质

• Acid pKa: 10.807512
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 3.3152182
• LogD (pH = 7.4): 3.4547462
• Log P: 3.4570024
• 摩尔折射率: 142.9377 cm^3
• 极化性: 53.315777 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: false

分子性质

产品相关信息

• 简要说明: 2 isomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds