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)benzohydrazide

• ChemBase编号: 202029
• 分子式: C20H21N7O4
• 平均质量: 423.42524
• 单一同位素质量: 423.16550219
• SMILES: c1(n(nnn1)c1ccc(C(=O)NN)cc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: NNC(=O)c1ccc(cc1)n1nnnc1C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H21N7O4/c1-26-8-7-12-9-14-17(31-10-30-14)18(29-2)15(12)16(26)19-23-24-25-27(19)13-5-3-11(4-6-13)20(28)22-21/h3-6,9,16H,7-8,10,21H2,1-2H3,(H,22,28)
• InChIKey: WELMSDULFBHCPJ-UHFFFAOYSA-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)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)benzohydrazide

登记号

• PubChem SID: 164257939
• PubChem CID: 4593884

理论计算性质

• Acid pKa: 14.624568
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.8775169
• LogD (pH = 7.4): 1.0191423
• Log P: 1.0212781
• 摩尔折射率: 114.3227 cm^3
• 极化性: 42.630276 Å^3
• 极化表面积: 129.65 Å^2
• 可自由旋转的化学键: 4
• 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