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

• ChemBase编号: 251116
• 分子式: C19H11Cl2N3
• 平均质量: 352.21674
• 单一同位素质量: 351.03300273
• SMILES: c12n(c(cc(c1C#N)C)c1cc(c(cc1)Cl)Cl)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H11Cl2N3/c1-11-8-18(12-6-7-14(20)15(21)9-12)24-17-5-3-2-4-16(17)23-19(24)13(11)10-22/h2-9H,1H3
• InChIKey: KGLPPLMMDKAWAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04621485
• PubChem SID: 164307026
• PubChem CID: 3270709

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2684135
• LogD (pH = 7.4): 5.3085723
• Log P: 5.309111
• 摩尔折射率: 97.2782 cm^3
• 极化性: 39.114098 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: false

分子性质

理化性质

• 疏水性(logP): 6.365

产品相关信息

• 纯度: 95%