4-ethyl-1-[2-(phenylsulfanyl)ethyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 846322
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1(c(nn(c1=O)CCSc1ccccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCSc1ccccc1)C1CCCNC1
• InChI: InChI=1S/C17H24N4OS/c1-2-20-16(14-7-6-10-18-13-14)19-21(17(20)22)11-12-23-15-8-4-3-5-9-15/h3-5,8-9,14,18H,2,6-7,10-13H2,1H3
• InChIKey: GSXCYKXXNOHJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[2-(phenylsulfanyl)ethyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[2-(phenylsulfanyl)ethyl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(phenylthio)ethyl]-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46157706
• LogD (pH = 7.4): 0.7895921
• Log P: 2.6740396
• 摩尔折射率: 95.0363 cm^3
• 极化性: 36.769447 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.69
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6