1-(2-methanesulfonylethyl)-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 651441
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C15H26N4O2S/c1-4-5-19-13-15(14(2)16-19)12-18-8-6-17(7-9-18)10-11-22(3,20)21/h4,13H,1,5-12H2,2-3H3
• InChIKey: XTMYNPZQEFJLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazine
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): -0.97491443
• LogD (pH = 7.4): -0.28989252
• Log P: -0.26806524
• 摩尔折射率: 101.3758 cm^3
• 极化性: 35.411564 Å^3
• 极化表面积: 58.44 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7