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

• ChemBase编号: 509537
• 分子式: C17H19N3O3S2
• 平均质量: 377.48106
• 单一同位素质量: 377.08678348
• SMILES: S(=O)(=O)(c1sccc1)NC(c1c(n(nc1)c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H19N3O3S2/c1-12(19-25(21,22)17-5-4-10-24-17)16-11-18-20(13(16)2)14-6-8-15(23-3)9-7-14/h4-12,19H,1-3H3
• InChIKey: FZDRDXXDLNLRJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.775315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0178502
• LogD (pH = 7.4): 3.0023024
• Log P: 3.0181472
• 摩尔折射率: 98.3843 cm^3
• 极化性: 38.930756 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.45
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4