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

• ChemBase编号: 251119
• 分子式: C19H12ClN3
• 平均质量: 317.77168
• 单一同位素质量: 317.07197508
• SMILES: c12n(c(cc(c1C#N)C)c1ccc(cc1)Cl)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H12ClN3/c1-12-10-18(13-6-8-14(20)9-7-13)23-17-5-3-2-4-16(17)22-19(23)15(12)11-21/h2-10H,1H3
• InChIKey: VOJFXCABBFHPFB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04621547
• PubChem SID: 164307029
• PubChem CID: 3271807

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6642456
• LogD (pH = 7.4): 4.704526
• Log P: 4.705066
• 摩尔折射率: 92.4734 cm^3
• 极化性: 37.272694 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): 5.772

产品相关信息

• 纯度: 95%