N-(2,5-dihydroxy-2-methylpentyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 369115
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC(O)(CCCO)C
• Canonical SMILES: OCCCC(CNC(=O)c1[nH]nc(c1)c1ccc(cc1)O)(O)C
• InChI: InChI=1S/C16H21N3O4/c1-16(23,7-2-8-20)10-17-15(22)14-9-13(18-19-14)11-3-5-12(21)6-4-11/h3-6,9,20-21,23H,2,7-8,10H2,1H3,(H,17,22)(H,18,19)
• InChIKey: VYECSUCZYBAOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dihydroxy-2-methylpentyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,5-dihydroxy-2-methylpentyl)-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,5-dihydroxy-2-methylpentyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.148853
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 0.53860134
• LogD (pH = 7.4): 0.53113425
• Log P: 0.5387198
• 摩尔折射率: 86.7461 cm^3
• 极化性: 33.824028 Å^3
• 极化表面积: 118.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 5
• Log P: -1.07
• LOG S: -1.34
• 极化表面积: 118.47 Å^2
• 可自由旋转的化学键: 7