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

• ChemBase编号: 121457
• 分子式: C21H16ClN3
• 平均质量: 345.82484
• 单一同位素质量: 345.10327521
• SMILES: n12c(c(c(c(c1Cl)Cc1ccc(cc1)C)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(C)c(Cc2ccc(cc2)C)c(n2c1nc1c2cccc1)Cl
• InChI: InChI=1S/C21H16ClN3/c1-13-7-9-15(10-8-13)11-16-14(2)17(12-23)21-24-18-5-3-4-6-19(18)25(21)20(16)22/h3-10H,11H2,1-2H3
• InChIKey: QJCSIRGIDBQVKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215810
• PubChem CID: 2772072

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4030514
• LogD (pH = 7.4): 5.4573245
• Log P: 5.458066
• 摩尔折射率: 102.2392 cm^3
• 极化性: 39.437283 Å^3
• 极化表面积: 41.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false