5-(3-acetylphenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 502894
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)(CO)C
• InChI: InChI=1S/C17H21N3O5/c1-11(23)12-4-3-5-14(6-12)25-8-13-7-15(20-19-13)16(24)18-17(2,9-21)10-22/h3-7,21-22H,8-10H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: KQYNGTGFDQGYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101675
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.25792056
• LogD (pH = 7.4): -0.2661496
• Log P: -0.2578133
• 摩尔折射率: 91.5976 cm^3
• 极化性: 34.51037 Å^3
• 极化表面积: 124.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.49
• LOG S: -2.62
• 极化表面积: 124.54 Å^2
• 可自由旋转的化学键: 8