1-(2-methanesulfonylethyl)-4-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 372643
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1C)c1ccccc1)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-14-16(15-6-4-3-5-7-15)19-20-17(14)18(23)22-10-8-21(9-11-22)12-13-26(2,24)25/h3-7H,8-13H2,1-2H3,(H,19,20)
• InChIKey: PIRNVUQMQAGHPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)piperazine
• 别名: 1-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.707626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47761822
• LogD (pH = 7.4): 0.56724954
• Log P: 0.56873256
• 摩尔折射率: 102.4176 cm^3
• 极化性: 40.552925 Å^3
• 极化表面积: 86.37 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: -0.25
• LOG S: -3.04
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5