10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one

• ChemBase编号: 5269
• 分子式: C17H14FN3OS
• 平均质量: 327.3759632
• 单一同位素质量: 327.0841613
• SMILES: O=c1c2n(C)c3cc(C)sc3c2cnn1Cc1ccccc1F
• Canonical SMILES: Cc1sc2c(c1)n(c1c2cnn(c1=O)Cc1ccccc1F)C
• InChI: InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
• InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one
• IUPAC传统名: 10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one
• 别名: 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

登记号

• PubChem SID: 99444099; 160968698
• PubChem CID: 654376

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8555868
• LogD (pH = 7.4): 3.855588
• Log P: 3.855588
• 摩尔折射率: 89.7101 cm^3
• 极化性: 33.469746 Å^3
• 极化表面积: 37.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -3.79
• 溶解度: 5.28e-02 g/l

详细说明

DrugBank - DB07628

Drug information: experimental