1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(2-methanesulfonylethyl)piperazine

• ChemBase编号: 782840
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCN(CCS(=O)(=O)C)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H26N4O3S/c1-15-14-16(2)23(20-15)18-6-4-17(5-7-18)19(24)22-10-8-21(9-11-22)12-13-27(3,25)26/h4-7,14H,8-13H2,1-3H3
• InChIKey: FIKJSTYUGUSYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(2-methanesulfonylethyl)piperazine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-(2-methanesulfonylethyl)piperazine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-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): 0.10452196
• LogD (pH = 7.4): 0.2132271
• Log P: 0.21480034
• 摩尔折射率: 107.1502 cm^3
• 极化性: 41.63271 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 0.3
• LOG S: -3.61
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5