2-fluoro-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline

• ChemBase编号: 253753
• 分子式: C13H15FN4
• 平均质量: 246.2834032
• 单一同位素质量: 246.12807472
• SMILES: c1(n2c(nn1)CCCCC2)c1cc(c(cc1)F)N
• Canonical SMILES: Nc1cc(ccc1F)c1nnc2n1CCCCC2
• InChI: InChI=1S/C13H15FN4/c14-10-6-5-9(8-11(10)15)13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,15H2
• InChIKey: RRXQJLGCKJJLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
• IUPAC传统名: 2-fluoro-5-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
• 别名: 2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline

登记号

• MDL号: MFCD09389748
• PubChem SID: 164309663
• PubChem CID: 16228001

理论计算性质

• Acid pKa: 18.247803
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6948403
• LogD (pH = 7.4): 1.69574
• Log P: 1.6957514
• 摩尔折射率: 80.6821 cm^3
• 极化性: 25.651684 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.481

产品相关信息

• 纯度: 95%