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

• ChemBase编号: 617845
• 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)NC)(C)C
• Canonical SMILES: CNC(=O)C(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)(C)C
• InChI: InChI=1S/C17H22N4O4/c1-17(2,16(23)18-3)19-15(22)12-9-11(20-21-12)10-25-14-8-6-5-7-13(14)24-4/h5-9H,10H2,1-4H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: JVMGYSSDBANWBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.096883
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.96286666
• LogD (pH = 7.4): 0.9545472
• Log P: 0.9629751
• 摩尔折射率: 92.7757 cm^3
• 极化性: 35.080658 Å^3
• 极化表面积: 105.34 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: 3
• Log P: -0.29
• LOG S: -2.79
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 7