11-methyl-13-(3-methylphenyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase编号: 251124
• 分子式: C20H15N3
• 平均质量: 297.3532
• 单一同位素质量: 297.1265975
• SMILES: c12n(c(cc(c1C#N)C)c1cc(ccc1)C)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1cccc(c1)C
• InChI: InChI=1S/C20H15N3/c1-13-6-5-7-15(10-13)19-11-14(2)16(12-21)20-22-17-8-3-4-9-18(17)23(19)20/h3-11H,1-2H3
• InChIKey: OXANCQIRPXSDBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-13-(3-methylphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC传统名: 11-methyl-13-(3-methylphenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• 别名: 3-methyl-1-(3-methylphenyl)pyrido[1,2-a]benzimidazole-4-carbonitrile

登记号

• MDL号: MFCD04623503
• PubChem SID: 164307034
• PubChem CID: 3884448

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5736427
• LogD (pH = 7.4): 4.613903
• Log P: 4.6144433
• 摩尔折射率: 92.7098 cm^3
• 极化性: 37.277176 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

分子性质

理化性质

• 疏水性(logP): 5.558

产品相关信息

• 纯度: 95%