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

• ChemBase编号: 229727
• 分子式: C14H17FN4
• 平均质量: 260.3099832
• 单一同位素质量: 260.14372478
• SMILES: n12c(nnc1CCCCC2)CNc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C14H17FN4/c15-11-6-3-4-7-12(11)16-10-14-18-17-13-8-2-1-5-9-19(13)14/h3-4,6-7,16H,1-2,5,8-10H2
• InChIKey: WYSRPGBDMWSSKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660607
• PubChem SID: 164285637
• PubChem CID: 3737374

理论计算性质

• Acid pKa: 14.147438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7699181
• LogD (pH = 7.4): 1.7703197
• Log P: 1.7703248
• 摩尔折射率: 75.0135 cm^3
• 极化性: 26.832546 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%