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

• ChemBase编号: 251126
• 分子式: C19H12FN3
• 平均质量: 301.3170832
• 单一同位素质量: 301.10152562
• SMILES: c12n(c(cc(c1C#N)C)c1cc(F)ccc1)c1c(n2)cccc1
• Canonical SMILES: N#Cc1c(C)cc(n2c1nc1c2cccc1)c1cccc(c1)F
• InChI: InChI=1S/C19H12FN3/c1-12-9-18(13-5-4-6-14(20)10-13)23-17-8-3-2-7-16(17)22-19(23)15(12)11-21/h2-10H,1H3
• InChIKey: YUWJJQYBNASICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

登记号

• MDL号: MFCD04624249
• PubChem SID: 164307036
• PubChem CID: 3580887

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2031837
• LogD (pH = 7.4): 4.243187
• Log P: 4.2437234
• 摩尔折射率: 87.885 cm^3
• 极化性: 35.039925 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): 5.202

产品相关信息

• 纯度: 95%