12-ethyl-13-hydrazinyl-11-methyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase编号: 121698
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n12c(c(c(c(c1NN)CC)C)C#N)nc1c2cccc1
• Canonical SMILES: NNc1c(CC)c(C)c(c2n1c1ccccc1n2)C#N
• InChI: InChI=1S/C15H15N5/c1-3-10-9(2)11(8-16)14-18-12-6-4-5-7-13(12)20(14)15(10)19-17/h4-7,19H,3,17H2,1-2H3
• InChIKey: HPQVWRBUXRICQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-ethyl-13-hydrazinyl-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC传统名: 12-ethyl-13-hydrazinyl-11-methyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• 别名: 2-ethyl-1-hydrazinyl-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

登记号

• PubChem SID: 162216051
• PubChem CID: 853215

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7666528
• LogD (pH = 7.4): 2.969656
• Log P: 2.972719
• 摩尔折射率: 81.2571 cm^3
• 极化性: 30.583155 Å^3
• 极化表面积: 79.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true