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

• ChemBase编号: 746203
• 分子式: C12H6Cl2N6
• 平均质量: 305.12224
• 单一同位素质量: 304.00309958
• SMILES: n12n3c(nnc3)ccc2nnc1c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1nnc2n1n1cnnc1cc2
• InChI: InChI=1S/C12H6Cl2N6/c13-8-3-7(4-9(14)5-8)12-18-17-11-2-1-10-16-15-6-19(10)20(11)12/h1-6H
• InChIKey: KFQKHYYMXOHUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• 别名: 1-(3,5-dichlorophenyl)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): 2.549101
• LogD (pH = 7.4): 2.549164
• Log P: 2.5491648
• 摩尔折射率: 108.9264 cm^3
• 极化性: 28.572302 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: -0.83
• LOG S: -2.03
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 1