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

• ChemBase编号: 599425
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: S(=O)(=O)(c1c(ccs1)C)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NS(=O)(=O)c1sccc1C
• InChI: InChI=1S/C18H21N3O2S2/c1-12-7-5-6-8-17(12)21-15(4)16(11-19-21)14(3)20-25(22,23)18-13(2)9-10-24-18/h5-11,14,20H,1-4H3
• InChIKey: ZZGNVZKAAUEDAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.132513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2024794
• LogD (pH = 7.4): 4.1956096
• Log P: 4.2026615
• 摩尔折射率: 102.0035 cm^3
• 极化性: 39.91841 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: 4.41
• LOG S: -5.21
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4