N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}thiophene-3-sulfonamide

• ChemBase编号: 617197
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: S(=O)(=O)(c1ccsc1)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NS(=O)(=O)c1ccsc1
• InChI: InChI=1S/C17H19N3O2S2/c1-12-6-4-5-7-17(12)20-14(3)16(10-18-20)13(2)19-24(21,22)15-8-9-23-11-15/h4-11,13,19H,1-3H3
• InChIKey: KDLYCEJAKKMYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}thiophene-3-sulfonamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}thiophene-3-sulfonamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.5331335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5231159
• LogD (pH = 7.4): 3.5204225
• Log P: 3.523244
• 摩尔折射率: 97.8024 cm^3
• 极化性: 38.1548 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.88
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4