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

• ChemBase编号: 120631
• 分子式: C20H13Cl2N3
• 平均质量: 366.24332
• 单一同位素质量: 365.04865279
• SMILES: n12c(c(c(c(c1Cl)Cc1ccc(Cl)cc1)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(C)c(Cc2ccc(cc2)Cl)c(n2c1nc1c2cccc1)Cl
• InChI: InChI=1S/C20H13Cl2N3/c1-12-15(10-13-6-8-14(21)9-7-13)19(22)25-18-5-3-2-4-17(18)24-20(25)16(12)11-23/h2-9H,10H2,1H3
• InChIKey: XVQARIADCASXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-12-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-(4-chlorobenzyl)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

登记号

• PubChem SID: 162214984
• PubChem CID: 1538624

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4937572
• LogD (pH = 7.4): 5.547949
• Log P: 5.5486894
• 摩尔折射率: 102.0028 cm^3
• 极化性: 39.502064 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