7-(2,5-difluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 358693
• 分子式: C13H12F2N4O
• 平均质量: 278.2573864
• 单一同位素质量: 278.09791746
• SMILES: c1(C(=O)N2CCc3n(cnn3)CC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCn2c(CC1)nnc2)F
• InChI: InChI=1S/C13H12F2N4O/c14-9-1-2-11(15)10(7-9)13(20)18-4-3-12-17-16-8-19(12)6-5-18/h1-2,7-8H,3-6H2
• InChIKey: WYSIPYIGLOPGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,5-difluorobenzoyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2,5-difluorobenzoyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,5-difluorobenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.564366
• LogD (pH = 7.4): 0.56452185
• Log P: 0.5645239
• 摩尔折射率: 70.1003 cm^3
• 极化性: 24.84477 Å^3
• 极化表面积: 51.02 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: -0.25
• LOG S: -2.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1