5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 438642
• 分子式: C17H19ClN4O4
• 平均质量: 378.81016
• 单一同位素质量: 378.10948279
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NC1CCCNC1=O
• InChI: InChI=1S/C17H19ClN4O4/c1-25-11-4-5-15(12(18)8-11)26-9-10-7-14(22-21-10)17(24)20-13-3-2-6-19-16(13)23/h4-5,7-8,13H,2-3,6,9H2,1H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: SHHJADWAKUHJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2-oxopiperidin-3-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100136
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1831357
• LogD (pH = 7.4): 1.1748778
• Log P: 1.1832434
• 摩尔折射率: 95.6596 cm^3
• 极化性: 36.314392 Å^3
• 极化表面积: 105.34 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: 3
• Log P: -0.8
• LOG S: -2.59
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 6