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

• ChemBase编号: 121460
• 分子式: C14H8ClN3O
• 平均质量: 269.68582
• 单一同位素质量: 269.03558957
• SMILES: n12c(c(c(c(c1Cl)C=O)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(C)c(C=O)c(n2c1nc1c2cccc1)Cl
• InChI: InChI=1S/C14H8ClN3O/c1-8-9(6-16)14-17-11-4-2-3-5-12(11)18(14)13(15)10(8)7-19/h2-5,7H,1H3
• InChIKey: OZLFBGHXGDRFQT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215813
• PubChem CID: 2772073

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.549791
• LogD (pH = 7.4): 2.5651531
• Log P: 2.565353
• 摩尔折射率: 74.0448 cm^3
• 极化性: 28.198118 Å^3
• 极化表面积: 58.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true