2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,N-dimethylpropanamide

• ChemBase编号: 610902
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(C(=O)N(C)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NC(C(=O)N(C)C)C
• InChI: InChI=1S/C17H22N4O4/c1-11(17(23)21(2)3)18-16(22)13-9-12(19-20-13)10-25-15-8-6-5-7-14(15)24-4/h5-9,11H,10H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: SJNKLIBJNRTWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N,N-dimethylpropanamide
• 别名: N-[2-(dimethylamino)-1-methyl-2-oxoethyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7537777
• LogD (pH = 7.4): 0.7455252
• Log P: 0.75388527
• 摩尔折射率: 92.9591 cm^3
• 极化性: 35.08066 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.48
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7