11-cyclopropyl-13-phenyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

• ChemBase编号: 252442
• 分子式: C21H15N3
• 平均质量: 309.3639
• 单一同位素质量: 309.1265975
• SMILES: c12n(c(cc(c1C#N)C1CC1)c1ccccc1)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(cc(n2c1nc1c2cccc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H15N3/c22-13-17-16(14-10-11-14)12-20(15-6-2-1-3-7-15)24-19-9-5-4-8-18(19)23-21(17)24/h1-9,12,14H,10-11H2
• InChIKey: DBWOUZUGUHDRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-cyclopropyl-13-phenyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• IUPAC传统名: 11-cyclopropyl-13-phenyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile
• 别名: 3-cyclopropyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

登记号

• MDL号: MFCD03976187
• PubChem SID: 164308352
• PubChem CID: 5056759

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3292823
• LogD (pH = 7.4): 4.36836
• Log P: 4.3688836
• 摩尔折射率: 95.016 cm^3
• 极化性: 38.45588 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

分子性质

理化性质

• 疏水性(logP): 5.503

产品相关信息

• 纯度: 95%