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

• ChemBase编号: 597874
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1CCCNC1=O
• InChI: InChI=1S/C17H20N4O4/c1-24-14-6-2-3-7-15(14)25-10-11-9-13(21-20-11)17(23)19-12-5-4-8-18-16(12)22/h2-3,6-7,9,12H,4-5,8,10H2,1H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: SMZJKALDDQDHCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.100115
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5790911
• LogD (pH = 7.4): 0.5708327
• Log P: 0.5791987
• 摩尔折射率: 90.8548 cm^3
• 极化性: 34.365932 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: -1.72
• LOG S: -1.55
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 6