3-methyl-12-(4-phenylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

• ChemBase编号: 357171
• 分子式: C19H14N6
• 平均质量: 326.35466
• 单一同位素质量: 326.12799448
• SMILES: n12n3c(nnc3C)ccc2nnc1c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1nnc2n1n1c(cc2)nnc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H14N6/c1-13-20-21-17-11-12-18-22-23-19(25(18)24(13)17)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-12H,1H3
• InChIKey: ADVGEPHOOSDVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-12-(4-phenylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• IUPAC传统名: 3-methyl-12-(4-phenylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• 别名: 1-(4-biphenylyl)-8-methylbis[1,2,4]triazolo[3,4-f:4',3'-b]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1111743
• LogD (pH = 7.4): 3.1113632
• Log P: 3.1113656
• 摩尔折射率: 128.8937 cm^3
• 极化性: 37.491592 Å^3
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.81
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 2