3-(1-methyl-1H-pyrazol-5-yl)-1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 423317
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2n(ncc2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C18H24N4O3S/c1-15-3-6-17(7-4-15)26(24,25)22-13-11-21(12-14-22)18(23)8-5-16-9-10-19-20(16)2/h3-4,6-7,9-10H,5,8,11-14H2,1-2H3
• InChIKey: CGJJHEPZGMCHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 1-[(4-methylphenyl)sulfonyl]-4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.26
• 极化表面积: 75.51 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0848069
• LogD (pH = 7.4): 1.0849247
• Log P: 1.0849262
• 摩尔折射率: 111.6296 cm^3
• 极化性: 38.930965 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4