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

• ChemBase编号: 762902
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)CO
• InChI: InChI=1S/C16H19N3O5/c1-10(22)11-3-2-4-14(5-11)24-9-12-6-15(19-18-12)16(23)17-13(7-20)8-21/h2-6,13,20-21H,7-9H2,1H3,(H,17,23)(H,18,19)
• InChIKey: RATVZCVZINYOPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105282
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.5384964
• LogD (pH = 7.4): -0.54665804
• Log P: -0.53839
• 摩尔折射率: 86.9594 cm^3
• 极化性: 32.68214 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: -0.84
• LOG S: -2.22
• 极化表面积: 124.54 Å^2
• 可自由旋转的化学键: 8