{5-fluoro-7-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase编号: 399971
• 分子式: C12H13FN4OS
• 平均质量: 280.3212232
• 单一同位素质量: 280.07941028
• SMILES: n1c(c2c3c(cc(c2)F)CC(O3)CN)[nH]nc1SC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1[nH]nc(n1)SC
• InChI: InChI=1S/C12H13FN4OS/c1-19-12-15-11(16-17-12)9-4-7(13)2-6-3-8(5-14)18-10(6)9/h2,4,8H,3,5,14H2,1H3,(H,15,16,17)
• InChIKey: QJTRWRHEMZIKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-7-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC传统名: {5-fluoro-7-[5-(methylsulfanyl)-2H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• 别名: ({5-fluoro-7-[3-(methylthio)-1H-1,2,4-triazol-5-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 8.160768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73338914
• LogD (pH = 7.4): 0.39504686
• Log P: 1.0442767
• 摩尔折射率: 84.3352 cm^3
• 极化性: 28.053963 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -1.73
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3