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

• ChemBase编号: 489461
• 分子式: C11H20ClN5O2S
• 平均质量: 321.8268
• 单一同位素质量: 321.10262359
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)S(=O)(=O)N)Cl)C
• InChI: InChI=1S/C11H20ClN5O2S/c1-3-10-9(11(12)15(2)14-10)8-16-4-6-17(7-5-16)20(13,18)19/h3-8H2,1-2H3,(H2,13,18,19)
• InChIKey: WMMKNJLNHUKMFZ-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]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazine-1-sulfonamide
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5900822
• LogD (pH = 7.4): -0.39669302
• Log P: -0.39353767
• 摩尔折射率: 90.2254 cm^3
• 极化性: 31.347116 Å^3
• 极化表面积: 84.46 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: 1
• Log P: -0.47
• LOG S: -1.45
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3