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

• ChemBase编号: 703542
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCS(=O)(=O)C(C)C
• Canonical SMILES: CC(S(=O)(=O)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C15H19N3O4S/c1-10(2)23(21,22)8-7-16-15(20)14-9-13(17-18-14)11-3-5-12(19)6-4-11/h3-6,9-10,19H,7-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: JNRUVIDEGBGISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[2-(propane-2-sulfonyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[2-(propane-2-sulfonyl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[2-(isopropylsulfonyl)ethyl]-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): 0.75859326
• LogD (pH = 7.4): 0.75113857
• Log P: 0.7587116
• 摩尔折射率: 87.4119 cm^3
• 极化性: 34.928173 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: -0.43
• LOG S: -2.02
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 6