3-(4-hydroxyphenyl)-N-(1-methoxybutan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 442146
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)CC
• InChI: InChI=1S/C15H19N3O3/c1-3-11(9-21-2)16-15(20)14-8-13(17-18-14)10-4-6-12(19)7-5-10/h4-8,11,19H,3,9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: BISLIGZKNAOZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(1-methoxybutan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(1-methoxybutan-2-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[1-(methoxymethyl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.147211
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8932608
• LogD (pH = 7.4): 1.8857658
• Log P: 1.8933796
• 摩尔折射率: 80.3294 cm^3
• 极化性: 31.424229 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -1.11
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6