1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 445276
• 分子式: C15H28N4S
• 平均质量: 296.47462
• 单一同位素质量: 296.20346792
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(CC1)CCSC
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)CCSC
• InChI: InChI=1S/C15H28N4S/c1-4-5-19-14(2)15(12-16-19)13-18-8-6-17(7-9-18)10-11-20-3/h12H,4-11,13H2,1-3H3
• InChIKey: PWMFBEVTENGPAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5528207
• LogD (pH = 7.4): 1.2213948
• Log P: 2.060883
• 摩尔折射率: 101.1024 cm^3
• 极化性: 34.46261 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.43
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7