N-[2-(ethanesulfonyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 356626
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C14H17N3O4S/c1-2-22(20,21)8-7-15-14(19)13-9-12(16-17-13)10-3-5-11(18)6-4-10/h3-6,9,18H,2,7-8H2,1H3,(H,15,19)(H,16,17)
• InChIKey: SACJJTCYMGRBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149579
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.18982902
• LogD (pH = 7.4): 0.18237433
• Log P: 0.18994737
• 摩尔折射率: 83.0761 cm^3
• 极化性: 33.092926 Å^3
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.78
• LOG S: -1.62
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 6