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

• ChemBase编号: 120550
• 分子式: C20H14ClN3
• 平均质量: 331.79826
• 单一同位素质量: 331.08762514
• SMILES: n12c(c(c(c(c1Cl)Cc1ccccc1)C)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(C)c(Cc2ccccc2)c(n2c1nc1c2cccc1)Cl
• InChI: InChI=1S/C20H14ClN3/c1-13-15(11-14-7-3-2-4-8-14)19(21)24-18-10-6-5-9-17(18)23-20(24)16(13)12-22/h2-10H,11H2,1H3
• InChIKey: ODTDABKCLACUAE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214903
• PubChem CID: 726787

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8897123
• LogD (pH = 7.4): 4.9439044
• Log P: 4.9446445
• 摩尔折射率: 97.198 cm^3
• 极化性: 37.671474 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: true