5-(3-acetylphenoxymethyl)-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 484830
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25N3O4/c1-13(24)14-5-4-6-17(9-14)26-12-16-10-18(23-22-16)19(25)21-15-7-8-27-20(2,3)11-15/h4-6,9-10,15H,7-8,11-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: RTESBMWQWKTEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.109914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4402795
• LogD (pH = 7.4): 1.4322035
• Log P: 1.4403847
• 摩尔折射率: 102.2371 cm^3
• 极化性: 38.70534 Å^3
• 极化表面积: 93.31 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -5.32
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6