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

• ChemBase编号: 472034
• 分子式: C14H12N6
• 平均质量: 264.28528
• 单一同位素质量: 264.11234441
• SMILES: n12n3c(nnc3C)ccc2nnc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc2n1n1c(C)nnc1cc2
• InChI: InChI=1S/C14H12N6/c1-9-4-3-5-11(8-9)14-18-17-13-7-6-12-16-15-10(2)19(12)20(13)14/h3-8H,1-2H3
• InChIKey: GWHZXQZUOUUCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-12-(3-methylphenyl)-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-(3-methylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• 别名: 1-methyl-8-(3-methylphenyl)bis[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): 1.9773704
• LogD (pH = 7.4): 1.9775591
• Log P: 1.9775615
• 摩尔折射率: 108.7987 cm^3
• 极化性: 28.275753 Å^3
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.49
• LOG S: -1.17
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 1