1-[2-(methylsulfanyl)ethyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase编号: 623460
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(CC2)CCSC)cccc1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C15H20N6OS/c1-23-11-10-20-6-8-21(9-7-20)15(22)13-5-3-2-4-12(13)14-16-18-19-17-14/h2-5H,6-11H2,1H3,(H,16,17,18,19)
• InChIKey: ZMVAESRFTKYZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)ethyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• IUPAC传统名: 1-[2-(methylsulfanyl)ethyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• 别名: 1-[2-(methylthio)ethyl]-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 4.1175785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7843491
• LogD (pH = 7.4): -0.5168651
• Log P: -0.74872047
• 摩尔折射率: 105.468 cm^3
• 极化性: 35.257847 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.01
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5