1-[2-(methylsulfanyl)ethyl]-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 427789
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C16H21N5OS/c1-23-11-10-20-6-8-21(9-7-20)16(22)14-5-3-2-4-13(14)15-17-12-18-19-15/h2-5,12H,6-11H2,1H3,(H,17,18,19)
• InChIKey: IJFFTIYECFALDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)ethyl]-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[2-(methylsulfanyl)ethyl]-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: 1-[2-(methylthio)ethyl]-4-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.06
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.1636712
• LogD (pH = 7.4): 1.587884
• Log P: 1.6723218
• 摩尔折射率: 106.3784 cm^3
• 极化性: 36.113735 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.831915
• 质子受体: 4