1-[2-(methylsulfanyl)benzoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 839487
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: C(=O)(c1c(SC)cccc1)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C16H21N5OS/c1-23-15-5-3-2-4-14(15)16(22)20-9-6-19(7-10-20)8-11-21-13-17-12-18-21/h2-5,12-13H,6-11H2,1H3
• InChIKey: JPBZXFMKJIAELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)benzoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[2-(methylsulfanyl)benzoyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[2-(methylthio)benzoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37746847
• LogD (pH = 7.4): 1.2520351
• Log P: 1.2896363
• 摩尔折射率: 105.9053 cm^3
• 极化性: 35.34226 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5