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

• ChemBase编号: 120552
• 分子式: C15H12ClN3
• 平均质量: 269.72888
• 单一同位素质量: 269.07197508
• SMILES: n12c(c(c(c(c1Cl)CC)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(C)c(CC)c(n2c1nc1c2cccc1)Cl
• InChI: InChI=1S/C15H12ClN3/c1-3-10-9(2)11(8-17)15-18-12-6-4-5-7-13(12)19(15)14(10)16/h4-7H,3H2,1-2H3
• InChIKey: LPNVNULUGUFZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-12-ethyl-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-ethyl-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-ethyl-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

登记号

• PubChem SID: 162214905
• PubChem CID: 801114

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7424183
• LogD (pH = 7.4): 3.8099027
• Log P: 3.8108406
• 摩尔折射率: 77.103 cm^3
• 极化性: 29.894178 Å^3
• 极化表面积: 41.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true