4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 857588
• 分子式: C13H24ClN5O2S
• 平均质量: 349.87996
• 单一同位素质量: 349.13392371
• SMILES: S(=O)(=O)(N1CCN(Cc2c(n(nc2CC)C)Cl)CC1)N(C)C
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)S(=O)(=O)N(C)C)Cl)C
• InChI: InChI=1S/C13H24ClN5O2S/c1-5-12-11(13(14)17(4)15-12)10-18-6-8-19(9-7-18)22(20,21)16(2)3/h5-10H2,1-4H3
• InChIKey: YIKUKMCGFWYSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1354678
• LogD (pH = 7.4): 0.050837822
• Log P: 0.05381445
• 摩尔折射率: 100.0188 cm^3
• 极化性: 35.003033 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: -0.18
• LOG S: -1.9
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3