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

• ChemBase编号: 628768
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: S(=O)(=O)(c1sc(cc1)C)NC(c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C16H18N4O2S2/c1-11-7-8-16(23-11)24(21,22)19-12(2)14-10-18-20(13(14)3)15-6-4-5-9-17-15/h4-10,12,19H,1-3H3
• InChIKey: WIEQIUCMGKLVOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.061507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.198233
• LogD (pH = 7.4): 3.1901746
• Log P: 3.1984644
• 摩尔折射率: 95.134 cm^3
• 极化性: 36.631912 Å^3
• 极化表面积: 76.88 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: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.57
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4