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

• ChemBase编号: 445659
• 分子式: C12H6ClFN6
• 平均质量: 288.6676432
• 单一同位素质量: 288.03265012
• SMILES: n12n3c(nnc3)ccc2nnc1c1cc(c(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1F)c1nnc2n1n1cnnc1cc2
• InChI: InChI=1S/C12H6ClFN6/c13-8-2-1-7(5-9(8)14)12-18-17-11-4-3-10-16-15-6-19(10)20(11)12/h1-6H
• InChIKey: VOCGTDZVBFKXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• 别名: 1-(4-chloro-3-fluorophenyl)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): 2.0877576
• LogD (pH = 7.4): 2.0878212
• Log P: 2.087822
• 摩尔折射率: 104.338 cm^3
• 极化性: 26.41865 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: -1.4
• LOG S: -1.42
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 1