5-(3-acetylphenoxymethyl)-N-(2,3-dihydroxypropyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 587850
• 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)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C)O
• InChI: InChI=1S/C17H21N3O5/c1-11(22)12-4-3-5-15(6-12)25-10-13-7-16(19-18-13)17(24)20(2)8-14(23)9-21/h3-7,14,21,23H,8-10H2,1-2H3,(H,18,19)
• InChIKey: HZUYBHRTLKKXSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085616
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.31472614
• LogD (pH = 7.4): -0.3155868
• Log P: -0.3147139
• 摩尔折射率: 91.8561 cm^3
• 极化性: 34.510338 Å^3
• 极化表面积: 115.75 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: 3
• Log P: -1.64
• LOG S: -1.64
• 极化表面积: 115.75 Å^2
• 可自由旋转的化学键: 8