5-(3-acetylphenoxymethyl)-N-(2-hydroxypropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 557745
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC(O)C
• Canonical SMILES: CC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)O
• InChI: InChI=1S/C16H19N3O4/c1-10(20)8-17-16(22)15-7-13(18-19-15)9-23-14-5-3-4-12(6-14)11(2)21/h3-7,10,20H,8-9H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: BQFOMJSPBRLUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(2-hydroxypropyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(2-hydroxypropyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(2-hydroxypropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111726
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5084151
• LogD (pH = 7.4): 0.5003725
• Log P: 0.50852
• 摩尔折射率: 85.4157 cm^3
• 极化性: 32.01843 Å^3
• 极化表面积: 104.31 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: 3
• Log P: -0.44
• LOG S: -2.45
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 7