N,N-dimethyl-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 579207
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: S(=O)(=O)(N1CCN(Cc2c(nn(c2)C)c2ccccc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)Cc1cn(nc1c1ccccc1)C)C
• InChI: InChI=1S/C17H25N5O2S/c1-19(2)25(23,24)22-11-9-21(10-12-22)14-16-13-20(3)18-17(16)15-7-5-4-6-8-15/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: VSAGTOUBOLRPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.042685024
• LogD (pH = 7.4): 0.9000814
• Log P: 0.93592876
• 摩尔折射率: 110.7587 cm^3
• 极化性: 40.363636 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.02
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3