3-[4-(diethylamino)phenyl]-4-(furan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 246523
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1(c(n[nH]c1=S)c1ccc(N(CC)CC)cc1)Cc1occc1
• Canonical SMILES: CCN(c1ccc(cc1)c1n[nH]c(=S)n1Cc1ccco1)CC
• InChI: InChI=1S/C17H20N4OS/c1-3-20(4-2)14-9-7-13(8-10-14)16-18-19-17(23)21(16)12-15-6-5-11-22-15/h5-11H,3-4,12H2,1-2H3,(H,19,23)
• InChIKey: VXGNLDAECPQSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(diethylamino)phenyl]-4-(furan-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 5-[4-(diethylamino)phenyl]-4-(furan-2-ylmethyl)-2H-1,2,4-triazole-3-thione
• 别名: 5-[4-(diethylamino)phenyl]-4-(2-furylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

登记号

• MDL号: MFCD06375924
• PubChem SID: 164302433
• PubChem CID: 2463103

理论计算性质

• Acid pKa: 7.729127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9249647
• LogD (pH = 7.4): 3.8610256
• Log P: 4.014241
• 摩尔折射率: 97.653 cm^3
• 极化性: 36.5127 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.528

产品相关信息

• 纯度: 95%