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

• ChemBase编号: 383366
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC1CCNC1=O
• InChI: InChI=1S/C16H18N4O4/c1-23-13-4-2-3-5-14(13)24-9-10-8-12(20-19-10)16(22)18-11-6-7-17-15(11)21/h2-5,8,11H,6-7,9H2,1H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: NFCLJHIQSQFMGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.100063
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.06172838
• LogD (pH = 7.4): 0.05346909
• Log P: 0.061836045
• 摩尔折射率: 86.2102 cm^3
• 极化性: 32.536568 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: -2.28
• LOG S: -0.97
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 6