N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 539194
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1[nH]c(cc1CNC(=O)COc1ccc(C(=O)CC)cc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C17H21N3O4/c1-3-16(21)12-4-6-15(7-5-12)24-11-17(22)18-9-13-8-14(10-23-2)20-19-13/h4-8H,3,9-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: YSDUDWWWWRHOHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(4-propanoylphenoxy)acetamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.727097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.87434304
• LogD (pH = 7.4): 0.87436134
• Log P: 0.87438154
• 摩尔折射率: 89.5768 cm^3
• 极化性: 34.118095 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.34
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 9