1-(2-methanesulfonylethyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 448136
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O3S/c1-4-5-19-13(2)14(12-16-19)15(20)18-8-6-17(7-9-18)10-11-23(3,21)22/h12H,4-11H2,1-3H3
• InChIKey: PGPSSQQLWARSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazine
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7815781
• LogD (pH = 7.4): -0.6963994
• Log P: -0.69519794
• 摩尔折射率: 102.373 cm^3
• 极化性: 35.100895 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.47
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6